(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C15H23BN2O4 — CID 57331359

IUPAC(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H23BN2O4/c17-15(14(19)20)11-18(9-12-5-2-1-3-6-12)10-13(15)7-4-8-16(21)22/h1-3,5-6,13,21-22H,4,7-11,17H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyRFGFRNXITMSLTI-ZFWWWQNUSA-N
MW306.17 g/mol
LogP0.15
Rot. Bonds7

About (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331359) has the molecular formula C15H23BN2O4 and a molecular weight of 306.17 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331359
Molecular FormulaC15H23BN2O4
Molecular Weight306.17 g/mol
Exact Mass306.18
IUPAC Name(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H23BN2O4/c17-15(14(19)20)11-18(9-12-5-2-1-3-6-12)10-13(15)7-4-8-16(21)22/h1-3,5-6,13,21-22H,4,7-11,17H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyRFGFRNXITMSLTI-ZFWWWQNUSA-N
XLogP0.15
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331359) is (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RFGFRNXITMSLTI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23BN2O4/c17-15(14(19)20)11-18(9-12-5-2-1-3-6-12)10-13(15)7-4-8-16(21)22/h1-3,5-6,13,21-22H,4,7-11,17H2,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.17 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-benzyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).