(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO2 — CID 120954258

IUPAC(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10-7-16(6-9(10)11(17)18)5-8-3-1-2-4-8/h8-10H,1-7H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyQVKJRDMMEYFMMZ-NXEZZACHSA-N
MW265.27 g/mol
LogP2.37
Rot. Bonds3

About (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954258) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954258
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10-7-16(6-9(10)11(17)18)5-8-3-1-2-4-8/h8-10H,1-7H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyQVKJRDMMEYFMMZ-NXEZZACHSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114207962
(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
1-(cyclobutylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65459238
(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953860
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953898
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954109

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954258) is (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CC2CCCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QVKJRDMMEYFMMZ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)10-7-16(6-9(10)11(17)18)5-8-3-1-2-4-8/h8-10H,1-7H2,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).