(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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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).