(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid

C14H14ClF3N2O3 — CID 168891044

IUPAC(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H14ClF3N2O3/c15-11-8(3-1-4-9(11)14(16,17)18)7-19-13(23)20-6-2-5-10(20)12(21)22/h1,3-4,10H,2,5-7H2,(H,19,23)(H,21,22)/t10-/m0/s1
InChIKeyCLXVEXAZAKALOU-JTQLQIEISA-N
MW350.72 g/mol
LogP3.12
Rot. Bonds3

About (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 168891044) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID168891044
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H14ClF3N2O3/c15-11-8(3-1-4-9(11)14(16,17)18)7-19-13(23)20-6-2-5-10(20)12(21)22/h1,3-4,10H,2,5-7H2,(H,19,23)(H,21,22)/t10-/m0/s1
InChIKeyCLXVEXAZAKALOU-JTQLQIEISA-N
XLogP3.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 169002572
(2S)-1-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509931
1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 25019699
(2R)-1-[(2-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923027
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
1-[(1-methylpyrazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 82873969
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 168891044) is (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CLXVEXAZAKALOU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClF3N2O3/c15-11-8(3-1-4-9(11)14(16,17)18)7-19-13(23)20-6-2-5-10(20)12(21)22/h1,3-4,10H,2,5-7H2,(H,19,23)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 350.72 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168891044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).