(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H20ClF3N2O3S — CID 120954493

IUPAC(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCSc1cccc(NC(=O)C(C)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl
InChIInChI=1S/C16H19F3N2O3S.ClH/c1-9(14(22)20-10-4-3-5-11(6-10)25-2)21-7-12(15(23)24)13(8-21)16(17,18)19;/h3-6,9,12-13H,7-8H2,1-2H3,(H,20,22)(H,23,24);1H/t9?,12-,13-;/m1./s1
InChIKeySGYAAMMDQFWPFF-DDGDUYPJSA-N
MW412.86 g/mol
LogP3.35
Rot. Bonds5

About (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954493) has the molecular formula C16H20ClF3N2O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954493
Molecular FormulaC16H20ClF3N2O3S
Molecular Weight412.86 g/mol
Exact Mass412.08
IUPAC Name(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCSc1cccc(NC(=O)C(C)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl
InChIInChI=1S/C16H19F3N2O3S.ClH/c1-9(14(22)20-10-4-3-5-11(6-10)25-2)21-7-12(15(23)24)13(8-21)16(17,18)19;/h3-6,9,12-13H,7-8H2,1-2H3,(H,20,22)(H,23,24);1H/t9?,12-,13-;/m1./s1
InChIKeySGYAAMMDQFWPFF-DDGDUYPJSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954280
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953830
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954521
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101195
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954523
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954493) is (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CSc1cccc(NC(=O)C(C)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl.
What is the InChIKey of (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is SGYAAMMDQFWPFF-DDGDUYPJSA-N. The full InChI is InChI=1S/C16H19F3N2O3S.ClH/c1-9(14(22)20-10-4-3-5-11(6-10)25-2)21-7-12(15(23)24)13(8-21)16(17,18)19;/h3-6,9,12-13H,7-8H2,1-2H3,(H,20,22)(H,23,24);1H/t9?,12-,13-;/m1./s1.
What are the key properties of (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 412.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).