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

C16H16F3NO3 — CID 119365687

IUPAC(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)10-4-1-3-9(7-10)11-8-12(11)14(21)20-6-2-5-13(20)15(22)23/h1,3-4,7,11-13H,2,5-6,8H2,(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyXMCFCRMGDKMOSW-BPCQOVAHSA-N
MW327.30 g/mol
LogP2.88
Rot. Bonds3

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

(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365687) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365687
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)10-4-1-3-9(7-10)11-8-12(11)14(21)20-6-2-5-13(20)15(22)23/h1,3-4,7,11-13H,2,5-6,8H2,(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyXMCFCRMGDKMOSW-BPCQOVAHSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 124703025
(2R)-1-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125150918
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356871
(2S)-1-[(1S,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 129435444
(2R)-1-[(1S,2R)-2-(3-methylphenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 99849301
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
(2R)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124572542
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 91647027
(2R)-1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370659
(2,3-dimethylpiperazin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120571015
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 119365687) is (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XMCFCRMGDKMOSW-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)10-4-1-3-9(7-10)11-8-12(11)14(21)20-6-2-5-13(20)15(22)23/h1,3-4,7,11-13H,2,5-6,8H2,(H,22,23)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).