3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C16H23BN2O6 — CID 76513199

IUPAC3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC(CCCB(O)O)C(N)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23BN2O6/c1-25-13-6-4-11(5-7-13)14(20)19-9-12(3-2-8-17(23)24)16(18,10-19)15(21)22/h4-7,12,23-24H,2-3,8-10,18H2,1H3,(H,21,22)
InChIKeyFSSDQCFXMYSKNV-UHFFFAOYSA-N
MW350.18 g/mol
LogP-0.20
Rot. Bonds7

About 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 76513199) has the molecular formula C16H23BN2O6 and a molecular weight of 350.18 g/mol. Its IUPAC name is 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID76513199
Molecular FormulaC16H23BN2O6
Molecular Weight350.18 g/mol
Exact Mass350.16
IUPAC Name3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC(CCCB(O)O)C(N)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23BN2O6/c1-25-13-6-4-11(5-7-13)14(20)19-9-12(3-2-8-17(23)24)16(18,10-19)15(21)22/h4-7,12,23-24H,2-3,8-10,18H2,1H3,(H,21,22)
InChIKeyFSSDQCFXMYSKNV-UHFFFAOYSA-N
XLogP-0.20
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 67513227
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(4-methoxyphenyl)methanone
CID 102938451
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 164837754
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 63767656
(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 162445567
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 76513199) is 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CC(CCCB(O)O)C(N)(C(=O)O)C2)cc1.
What is the InChIKey of 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FSSDQCFXMYSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O6/c1-25-13-6-4-11(5-7-13)14(20)19-9-12(3-2-8-17(23)24)16(18,10-19)15(21)22/h4-7,12,23-24H,2-3,8-10,18H2,1H3,(H,21,22).
What are the key properties of 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.18 g/mol, XLogP of -0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76513199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).