(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C21H26FN3O2 — CID 70779657

IUPAC(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c22-16-7-5-15(6-8-16)18-12-25(13-19(18)21(26)27)11-17-10-23-20(24-17)9-14-3-1-2-4-14/h5-8,10,14,18-19H,1-4,9,11-13H2,(H,23,24)(H,26,27)/t18-,19+/m0/s1
InChIKeyUSMVYENRVHVOAH-RBUKOAKNSA-N
MW371.46 g/mol
LogP3.58
Rot. Bonds6

About (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70779657) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70779657
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c22-16-7-5-15(6-8-16)18-12-25(13-19(18)21(26)27)11-17-10-23-20(24-17)9-14-3-1-2-4-14/h5-8,10,14,18-19H,1-4,9,11-13H2,(H,23,24)(H,26,27)/t18-,19+/m0/s1
InChIKeyUSMVYENRVHVOAH-RBUKOAKNSA-N
XLogP3.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70779657) is (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is USMVYENRVHVOAH-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-16-7-5-15(6-8-16)18-12-25(13-19(18)21(26)27)11-17-10-23-20(24-17)9-14-3-1-2-4-14/h5-8,10,14,18-19H,1-4,9,11-13H2,(H,23,24)(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70779657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).