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

C18H21F2N3O3S — CID 68534133

IUPAC[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(SCc1ccc(F)cc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H21F2N3O3S/c1-18(2,27-10-11-3-5-12(19)6-4-11)15(22-17(25)26)16(24)23-9-13(20)7-14(23)8-21/h3-6,13-15,22H,7,9-10H2,1-2H3,(H,25,26)/t13-,14-,15+/m0/s1
InChIKeyGXTIJQBCPDEVDH-SOUVJXGZSA-N
MW397.45 g/mol
LogP2.94
Rot. Bonds6

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

[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68534133) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68534133
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(SCc1ccc(F)cc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H21F2N3O3S/c1-18(2,27-10-11-3-5-12(19)6-4-11)15(22-17(25)26)16(24)23-9-13(20)7-14(23)8-21/h3-6,13-15,22H,7,9-10H2,1-2H3,(H,25,26)/t13-,14-,15+/m0/s1
InChIKeyGXTIJQBCPDEVDH-SOUVJXGZSA-N
XLogP2.94
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68534133) is [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)(SCc1ccc(F)cc1)[C@H](NC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is GXTIJQBCPDEVDH-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-18(2,27-10-11-3-5-12(19)6-4-11)15(22-17(25)26)16(24)23-9-13(20)7-14(23)8-21/h3-6,13-15,22H,7,9-10H2,1-2H3,(H,25,26)/t13-,14-,15+/m0/s1.
What are the key properties of [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 397.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).