tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate

C20H28F2N2O4S — CID 162462200

IUPACtert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
SMILESCCS(=O)(=O)C(C#N)(CF)CC[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H28F2N2O4S/c1-6-29(26,27)20(13-21,14-23)12-11-19(5,15-9-7-8-10-16(15)22)24-17(25)28-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,24,25)/t19-,20?/m0/s1
InChIKeyOQSPPXNYGUTZNH-XJDOXCRVSA-N
MW430.52 g/mol
LogP4.01
Rot. Bonds8

About tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate

tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate (PubChem CID 162462200) has the molecular formula C20H28F2N2O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
PubChem CID162462200
Molecular FormulaC20H28F2N2O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
SMILESCCS(=O)(=O)C(C#N)(CF)CC[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H28F2N2O4S/c1-6-29(26,27)20(13-21,14-23)12-11-19(5,15-9-7-8-10-16(15)22)24-17(25)28-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,24,25)/t19-,20?/m0/s1
InChIKeyOQSPPXNYGUTZNH-XJDOXCRVSA-N
XLogP4.01
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 140946098
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
CID 126733567
tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
CID 126733632
methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylpentan-2-yl]carbamate
CID 126733566
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 123263747
tert-butyl N-(4-amino-2-pyridin-2-ylbutan-2-yl)carbamate
CID 83693743
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
CID 86715943
tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate
CID 162413100
tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
CID 130409329
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate (CID 162462200) is tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate is CCS(=O)(=O)C(C#N)(CF)CC[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate?
The InChIKey is OQSPPXNYGUTZNH-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H28F2N2O4S/c1-6-29(26,27)20(13-21,14-23)12-11-19(5,15-9-7-8-10-16(15)22)24-17(25)28-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,24,25)/t19-,20?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate?
tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 162462200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).