(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H19ClF3NO3S — CID 120953807

IUPAC(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1SC.Cl
InChIInChI=1S/C15H18F3NO3S.ClH/c1-22-12-5-9(3-4-13(12)23-2)6-19-7-10(14(20)21)11(8-19)15(16,17)18;/h3-5,10-11H,6-8H2,1-2H3,(H,20,21);1H/t10-,11-;/m1./s1
InChIKeyAJSWKDHYUUEXGN-NDXYWBNTSA-N
MW385.84 g/mol
LogP3.53
Rot. Bonds5

About (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953807) has the molecular formula C15H19ClF3NO3S and a molecular weight of 385.84 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953807
Molecular FormulaC15H19ClF3NO3S
Molecular Weight385.84 g/mol
Exact Mass385.07
IUPAC Name(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1SC.Cl
InChIInChI=1S/C15H18F3NO3S.ClH/c1-22-12-5-9(3-4-13(12)23-2)6-19-7-10(14(20)21)11(8-19)15(16,17)18;/h3-5,10-11H,6-8H2,1-2H3,(H,20,21);1H/t10-,11-;/m1./s1
InChIKeyAJSWKDHYUUEXGN-NDXYWBNTSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 111111498
(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045603
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
N-ethyl-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 56785604

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953807) is (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is COc1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1SC.Cl.
What is the InChIKey of (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is AJSWKDHYUUEXGN-NDXYWBNTSA-N. The full InChI is InChI=1S/C15H18F3NO3S.ClH/c1-22-12-5-9(3-4-13(12)23-2)6-19-7-10(14(20)21)11(8-19)15(16,17)18;/h3-5,10-11H,6-8H2,1-2H3,(H,20,21);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 385.84 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).