tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H29F2N3O5S — CID 91551046

IUPACtert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H29F2N3O5S/c1-21(2,3)32-20(29)26-18(19(28)27-12-16(24)10-17(27)11-25)22(4,5)33(30,31)13-14-6-8-15(23)9-7-14/h6-9,16-18H,10,12-13H2,1-5H3,(H,26,29)/t16-,17-,18+/m0/s1
InChIKeyWEZZCAZSBYHVLM-OKZBNKHCSA-N
MW485.55 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91551046) has the molecular formula C22H29F2N3O5S and a molecular weight of 485.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91551046
Molecular FormulaC22H29F2N3O5S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Nametert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H29F2N3O5S/c1-21(2,3)32-20(29)26-18(19(28)27-12-16(24)10-17(27)11-25)22(4,5)33(30,31)13-14-6-8-15(23)9-7-14/h6-9,16-18H,10,12-13H2,1-5H3,(H,26,29)/t16-,17-,18+/m0/s1
InChIKeyWEZZCAZSBYHVLM-OKZBNKHCSA-N
XLogP2.87
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate
CID 91366659
[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68534133
(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 67561776
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932640
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70933394
tert-butyl N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-3-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70647042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91551046) is tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WEZZCAZSBYHVLM-OKZBNKHCSA-N. The full InChI is InChI=1S/C22H29F2N3O5S/c1-21(2,3)32-20(29)26-18(19(28)27-12-16(24)10-17(27)11-25)22(4,5)33(30,31)13-14-6-8-15(23)9-7-14/h6-9,16-18H,10,12-13H2,1-5H3,(H,26,29)/t16-,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 485.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91551046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).