[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C18H22FN3O3S — CID 68535357

IUPAC[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(SCc1ccccc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H22FN3O3S/c1-18(2,26-11-12-6-4-3-5-7-12)15(21-17(24)25)16(23)22-10-13(19)8-14(22)9-20/h3-7,13-15,21H,8,10-11H2,1-2H3,(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyKUCZHQMWXQVBJG-SOUVJXGZSA-N
MW379.46 g/mol
LogP2.80
Rot. Bonds6

About [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68535357) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68535357
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(SCc1ccccc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H22FN3O3S/c1-18(2,26-11-12-6-4-3-5-7-12)15(21-17(24)25)16(23)22-10-13(19)8-14(22)9-20/h3-7,13-15,21H,8,10-11H2,1-2H3,(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyKUCZHQMWXQVBJG-SOUVJXGZSA-N
XLogP2.80
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68535357) is [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)(SCc1ccccc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is KUCZHQMWXQVBJG-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-18(2,26-11-12-6-4-3-5-7-12)15(21-17(24)25)16(23)22-10-13(19)8-14(22)9-20/h3-7,13-15,21H,8,10-11H2,1-2H3,(H,24,25)/t13-,14-,15+/m0/s1.
What are the key properties of [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 379.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68535357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).