(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C11H19F3N2O2S — CID 95971772

IUPAC(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSCC[C@H](C)NC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2S/c1-8(3-6-19-2)15-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,18H,3-7H2,1-2H3,(H,15,17)/t8-,10-/m0/s1
InChIKeyYKNZAELCACQSQT-WPRPVWTQSA-N
MW300.35 g/mol
LogP1.84
Rot. Bonds4

About (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 95971772) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID95971772
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSCC[C@H](C)NC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2S/c1-8(3-6-19-2)15-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,18H,3-7H2,1-2H3,(H,15,17)/t8-,10-/m0/s1
InChIKeyYKNZAELCACQSQT-WPRPVWTQSA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 95971772) is (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CSCC[C@H](C)NC(=O)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is YKNZAELCACQSQT-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-8(3-6-19-2)15-9(17)16-5-4-10(18,7-16)11(12,13)14/h8,18H,3-7H2,1-2H3,(H,15,17)/t8-,10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 300.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95971772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).