(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

C15H18F3NO2 — CID 70772367

IUPAC(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-10-4-2-3-5-11(10)12-8-19(7-6-15(16,17)18)9-13(12)14(20)21/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyDXPPVLFOJXSAOI-QWHCGFSZSA-N
MW301.31 g/mol
LogP3.05
Rot. Bonds4

About (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (PubChem CID 70772367) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
PubChem CID70772367
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-10-4-2-3-5-11(10)12-8-19(7-6-15(16,17)18)9-13(12)14(20)21/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyDXPPVLFOJXSAOI-QWHCGFSZSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
rac-(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 44828633
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
rac-(3R,4R)-1,4-dibenzylpyrrolidine-3-carboxylic acid
CID 57900573
rac-(3R,4R)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
CID 124834399
Spasmocalm
CID 3050422
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70712451
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (CID 70772367) is (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(CCC(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DXPPVLFOJXSAOI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10-4-2-3-5-11(10)12-8-19(7-6-15(16,17)18)9-13(12)14(20)21/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70772367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).