(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H15ClF3NO2 — CID 71059351

IUPAC(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NCCC1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-1-3-8(10)7-9-5-6-17-11(9)12(18)19;/h1-4,9,11,17H,5-7H2,(H,18,19);1H/t9?,11-;/m0./s1
InChIKeyXNPYTFPVTPKVIN-VLTGDTDDSA-N
MW309.71 g/mol
LogP2.73
Rot. Bonds3

About (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 71059351) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID71059351
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NCCC1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-1-3-8(10)7-9-5-6-17-11(9)12(18)19;/h1-4,9,11,17H,5-7H2,(H,18,19);1H/t9?,11-;/m0./s1
InChIKeyXNPYTFPVTPKVIN-VLTGDTDDSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpyrrolidin-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 112739545
(2S)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119705503
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
(2S,4S)-N-cyclopropyl-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120621334
N-methyl-1-[2-[[2-(trifluoromethyl)phenyl]methyl]cyclobutyl]methanamine
CID 112739507
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949909
(2R,3S)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120921553
(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67353931
6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172654
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 115070968

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 71059351) is (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1NCCC1Cc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is XNPYTFPVTPKVIN-VLTGDTDDSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-1-3-8(10)7-9-5-6-17-11(9)12(18)19;/h1-4,9,11,17H,5-7H2,(H,18,19);1H/t9?,11-;/m0./s1.
What are the key properties of (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 309.71 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71059351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).