(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

C15H16FN3O2 — CID 70747438

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2/c16-11-3-1-10(2-4-11)12-7-19(8-13(12)15(20)21)9-14-17-5-6-18-14/h1-6,12-13H,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1
InChIKeyRIOALQMULBXLPK-QWHCGFSZSA-N
MW289.31 g/mol
LogP1.85
Rot. Bonds4

About (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70747438) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70747438
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2/c16-11-3-1-10(2-4-11)12-7-19(8-13(12)15(20)21)9-14-17-5-6-18-14/h1-6,12-13H,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1
InChIKeyRIOALQMULBXLPK-QWHCGFSZSA-N
XLogP1.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70747438) is (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RIOALQMULBXLPK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-11-3-1-10(2-4-11)12-7-19(8-13(12)15(20)21)9-14-17-5-6-18-14/h1-6,12-13H,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70747438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).