(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C13H24BN3O5 — CID 150388867

IUPAC(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCC1(C(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)CC1
InChIInChI=1S/C13H24BN3O5/c15-7-12(3-4-12)10(18)17-6-9(2-1-5-14(21)22)13(16,8-17)11(19)20/h9,21-22H,1-8,15-16H2,(H,19,20)/t9-,13-/m0/s1
InChIKeyHBGUTXGWBYIMSN-ZANVPECISA-N
MW313.16 g/mol
LogP-1.78
Rot. Bonds7

About (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 150388867) has the molecular formula C13H24BN3O5 and a molecular weight of 313.16 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID150388867
Molecular FormulaC13H24BN3O5
Molecular Weight313.16 g/mol
Exact Mass313.18
IUPAC Name(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCC1(C(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)CC1
InChIInChI=1S/C13H24BN3O5/c15-7-12(3-4-12)10(18)17-6-9(2-1-5-14(21)22)13(16,8-17)11(19)20/h9,21-22H,1-8,15-16H2,(H,19,20)/t9-,13-/m0/s1
InChIKeyHBGUTXGWBYIMSN-ZANVPECISA-N
XLogP-1.78
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 57331522
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
CID 158892011
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 171358323
3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 76513199
acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167659147
(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775018
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837613
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 150388867) is (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NCC1(C(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)CC1.
What is the InChIKey of (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HBGUTXGWBYIMSN-ZANVPECISA-N. The full InChI is InChI=1S/C13H24BN3O5/c15-7-12(3-4-12)10(18)17-6-9(2-1-5-14(21)22)13(16,8-17)11(19)20/h9,21-22H,1-8,15-16H2,(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.16 g/mol, XLogP of -1.78, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 150388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).