4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid

C67H135B6F3N12O19 — CID 159031476

IUPAC4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid
SMILESCB(O)CCCC1C(C(=O)O)NCC1N(C)C.CB(O)CCCC1C(C(=O)O)NCC1N1CCCC1.CB(O)CCCC1C(N)CNC1C(=O)O.CB(O)CCCC1C(NCC(F)(F)F)CNC1C(=O)O.CCN(CC)C1CNC(C(=O)O)C1CCCB(C)O.CCNC1CNC(C(=O)O)C1CCCB(O)O
InChIInChI=1S/C13H25BN2O3.C13H27BN2O3.C11H20BF3N2O3.C11H23BN2O3.C10H21BN2O4.C9H19BN2O3/c1-14(19)6-4-5-10-11(16-7-2-3-8-16)9-15-12(10)13(17)18;1-4-16(5-2)11-9-15-12(13(17)18)10(11)7-6-8-14(3)19;1-12(20)4-2-3-7-8(17-6-11(13,14)15)5-16-9(7)10(18)19;1-12(17)6-4-5-8-9(14(2)3)7-13-10(8)11(15)16;1-2-12-8-6-13-9(10(14)15)7(8)4-3-5-11(16)17;1-10(15)4-2-3-6-7(11)5-12-8(6)9(13)14/h10-12,15,19H,2-9H2,1H3,(H,17,18);10-12,15,19H,4-9H2,1-3H3,(H,17,18);7-9,16-17,20H,2-6H2,1H3,(H,18,19);8-10,13,17H,4-7H2,1-3H3,(H,15,16);7-9,12-13,16-17H,2-6H2,1H3,(H,14,15);6-8,12,15H,2-5,11H2,1H3,(H,13,14)
InChIKeyJUYDAJQPUYQTDI-UHFFFAOYSA-N
MW1534.75 g/mol
LogP0.11
Rot. Bonds39

About 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid

4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid (PubChem CID 159031476) has the molecular formula C67H135B6F3N12O19 and a molecular weight of 1534.75 g/mol. Its IUPAC name is 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid
PubChem CID159031476
Molecular FormulaC67H135B6F3N12O19
Molecular Weight1534.75 g/mol
Exact Mass1535.05
IUPAC Name4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid
SMILESCB(O)CCCC1C(C(=O)O)NCC1N(C)C.CB(O)CCCC1C(C(=O)O)NCC1N1CCCC1.CB(O)CCCC1C(N)CNC1C(=O)O.CB(O)CCCC1C(NCC(F)(F)F)CNC1C(=O)O.CCN(CC)C1CNC(C(=O)O)C1CCCB(C)O.CCNC1CNC(C(=O)O)C1CCCB(O)O
InChIInChI=1S/C13H25BN2O3.C13H27BN2O3.C11H20BF3N2O3.C11H23BN2O3.C10H21BN2O4.C9H19BN2O3/c1-14(19)6-4-5-10-11(16-7-2-3-8-16)9-15-12(10)13(17)18;1-4-16(5-2)11-9-15-12(13(17)18)10(11)7-6-8-14(3)19;1-12(20)4-2-3-7-8(17-6-11(13,14)15)5-16-9(7)10(18)19;1-12(17)6-4-5-8-9(14(2)3)7-13-10(8)11(15)16;1-2-12-8-6-13-9(10(14)15)7(8)4-3-5-11(16)17;1-10(15)4-2-3-6-7(11)5-12-8(6)9(13)14/h10-12,15,19H,2-9H2,1H3,(H,17,18);10-12,15,19H,4-9H2,1-3H3,(H,17,18);7-9,16-17,20H,2-6H2,1H3,(H,18,19);8-10,13,17H,4-7H2,1-3H3,(H,15,16);7-9,12-13,16-17H,2-6H2,1H3,(H,14,15);6-8,12,15H,2-5,11H2,1H3,(H,13,14)
InChIKeyJUYDAJQPUYQTDI-UHFFFAOYSA-N
XLogP0.11
TPSA497.39 Ų
H-Bond Donors22
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.75
LogP ≤ 50.11
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4R)-4-amino-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 151892128
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 167579848
3-ethyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 155895517
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775110
1-(2-aminocyclohexyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 102639224
N-ethyl-2-pyrrolidin-1-ylcyclododecan-1-amine
CID 63466183
3-(diethylamino)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 115663003
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 77453645
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
1-cyclopropyl-3-(ethylamino)piperidine-4-carboxylic acid
CID 83848970
1-[3-ethyl-4-(ethylamino)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114506809

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid (CID 159031476) is 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid is CB(O)CCCC1C(C(=O)O)NCC1N(C)C.CB(O)CCCC1C(C(=O)O)NCC1N1CCCC1.CB(O)CCCC1C(N)CNC1C(=O)O.CB(O)CCCC1C(NCC(F)(F)F)CNC1C(=O)O.CCN(CC)C1CNC(C(=O)O)C1CCCB(C)O.CCNC1CNC(C(=O)O)C1CCCB(O)O.
What is the InChIKey of 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is JUYDAJQPUYQTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O3.C13H27BN2O3.C11H20BF3N2O3.C11H23BN2O3.C10H21BN2O4.C9H19BN2O3/c1-14(19)6-4-5-10-11(16-7-2-3-8-16)9-15-12(10)13(17)18;1-4-16(5-2)11-9-15-12(13(17)18)10(11)7-6-8-14(3)19;1-12(20)4-2-3-7-8(17-6-11(13,14)15)5-16-9(7)10(18)19;1-12(17)6-4-5-8-9(14(2)3)7-13-10(8)11(15)16;1-2-12-8-6-13-9(10(14)15)7(8)4-3-5-11(16)17;1-10(15)4-2-3-6-7(11)5-12-8(6)9(13)14/h10-12,15,19H,2-9H2,1H3,(H,17,18);10-12,15,19H,4-9H2,1-3H3,(H,17,18);7-9,16-17,20H,2-6H2,1H3,(H,18,19);8-10,13,17H,4-7H2,1-3H3,(H,15,16);7-9,12-13,16-17H,2-6H2,1H3,(H,14,15);6-8,12,15H,2-5,11H2,1H3,(H,13,14).
What are the key properties of 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid?
4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 1534.75 g/mol, XLogP of 0.11, 39 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-(3-boronopropyl)-4-(ethylamino)pyrrolidine-2-carboxylic acid;4-(diethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;4-(dimethylamino)-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid;3-[3-[hydroxy(methyl)boranyl]propyl]-4-(2,2,2-trifluoroethylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).