(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C18H22FNO3 — CID 70768994

IUPAC(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FNO3/c19-14-7-5-13(6-8-14)15-10-20(11-16(15)18(22)23)17(21)9-12-3-1-2-4-12/h5-8,12,15-16H,1-4,9-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyAYKLZTCHDZDSIU-JKSUJKDBSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds4

About (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70768994) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70768994
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CC2CCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FNO3/c19-14-7-5-13(6-8-14)15-10-20(11-16(15)18(22)23)17(21)9-12-3-1-2-4-12/h5-8,12,15-16H,1-4,9-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyAYKLZTCHDZDSIU-JKSUJKDBSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70768994) is (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CC2CCCC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AYKLZTCHDZDSIU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-14-7-5-13(6-8-14)15-10-20(11-16(15)18(22)23)17(21)9-12-3-1-2-4-12/h5-8,12,15-16H,1-4,9-11H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70768994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).