(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid

C12H12F3NO3 — CID 118058322

IUPAC(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18)/t10-/m1/s1
InChIKeyPFLNMKOJXMQFPM-SNVBAGLBSA-N
MW275.23 g/mol
LogP2.64
Rot. Bonds3

About (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 118058322) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID118058322
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18)/t10-/m1/s1
InChIKeyPFLNMKOJXMQFPM-SNVBAGLBSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
CID 43455233
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122530011
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid (CID 118058322) is (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PFLNMKOJXMQFPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)19-9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).