(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C20H21FN2O3 — CID 110203770

IUPAC(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H21FN2O3/c21-16-8-6-14(7-9-16)10-22-19(24)17-12-23(13-18(17)20(25)26)11-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyZPWZCIZSDUMQDI-ZWKOTPCHSA-N
MW356.40 g/mol
LogP2.27
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 110203770) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID110203770
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H21FN2O3/c21-16-8-6-14(7-9-16)10-22-19(24)17-12-23(13-18(17)20(25)26)11-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyZPWZCIZSDUMQDI-ZWKOTPCHSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 110203770) is (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(NCc1ccc(F)cc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZPWZCIZSDUMQDI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-16-8-6-14(7-9-16)10-22-19(24)17-12-23(13-18(17)20(25)26)11-15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,22,24)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).