(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C13H14F3NO2 — CID 175883801

IUPAC(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)10-6-11(12(18)19)17(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyQVKCKEOSESQDBU-MNOVXSKESA-N
MW273.25 g/mol
LogP2.52
Rot. Bonds3

About (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 175883801) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID175883801
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)10-6-11(12(18)19)17(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyQVKCKEOSESQDBU-MNOVXSKESA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 136588900
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
methyl 1-benzyl-4-[2-methyl-1,1-bis(methylsilyloxy)propan-2-yl]pyrrolidine-2-carboxylate
CID 173345514
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 175883801) is (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](C(F)(F)F)CN1Cc1ccccc1.
What is the InChIKey of (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QVKCKEOSESQDBU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)10-6-11(12(18)19)17(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175883801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).