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

C15H20BFN2O5 — CID 57331556

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H20BFN2O5/c17-12-5-3-10(4-6-12)13(20)19-8-11(2-1-7-16(23)24)15(18,9-19)14(21)22/h3-6,11,23-24H,1-2,7-9,18H2,(H,21,22)/t11-,15-/m0/s1
InChIKeyQDGDRGFHINWQKZ-NHYWBVRUSA-N
MW338.14 g/mol
LogP-0.07
Rot. Bonds6

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331556) has the molecular formula C15H20BFN2O5 and a molecular weight of 338.14 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID57331556
Molecular FormulaC15H20BFN2O5
Molecular Weight338.14 g/mol
Exact Mass338.14
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H20BFN2O5/c17-12-5-3-10(4-6-12)13(20)19-8-11(2-1-7-16(23)24)15(18,9-19)14(21)22/h3-6,11,23-24H,1-2,7-9,18H2,(H,21,22)/t11-,15-/m0/s1
InChIKeyQDGDRGFHINWQKZ-NHYWBVRUSA-N
XLogP-0.07
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 5-0.07
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-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 57331556) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QDGDRGFHINWQKZ-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H20BFN2O5/c17-12-5-3-10(4-6-12)13(20)19-8-11(2-1-7-16(23)24)15(18,9-19)14(21)22/h3-6,11,23-24H,1-2,7-9,18H2,(H,21,22)/t11-,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.14 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).