(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO2 — CID 124633983

IUPAC(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-13(12(19)20)9-18(8-11(13)14(15,16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyBTZYNZIGVLOIEE-AAEUAGOBSA-N
MW287.28 g/mol
LogP2.77
Rot. Bonds3

About (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 124633983) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID124633983
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-13(12(19)20)9-18(8-11(13)14(15,16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyBTZYNZIGVLOIEE-AAEUAGOBSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidin-3-amine
CID 124869772
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
[(3R,4R)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124678781
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
CID 167716634
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
[(3R,4R)-1-benzyl-4-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124869795
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
[(3R,4S)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanamine
CID 124869781
(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
CID 101210615
N-(1-benzyl-4,4-difluoropyrrolidin-3-yl)-2,2-dimethylpropanamide
CID 67294048

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 124633983) is (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BTZYNZIGVLOIEE-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-13(12(19)20)9-18(8-11(13)14(15,16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124633983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).