tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate

C20H29FN2O5S — CID 126733567

IUPACtert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
SMILESCOC(CC(C)(C#N)S(C)(=O)=O)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H29FN2O5S/c1-18(2,3)28-17(24)23-20(5,14-10-8-9-11-15(14)21)16(27-6)12-19(4,13-22)29(7,25)26/h8-11,16H,12H2,1-7H3,(H,23,24)/t16?,19?,20-/m1/s1
InChIKeyFQUXPAIQWUZAEN-RRWXTXHCSA-N
MW428.53 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate

tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate (PubChem CID 126733567) has the molecular formula C20H29FN2O5S and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
PubChem CID126733567
Molecular FormulaC20H29FN2O5S
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Nametert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
SMILESCOC(CC(C)(C#N)S(C)(=O)=O)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C20H29FN2O5S/c1-18(2,3)28-17(24)23-20(5,14-10-8-9-11-15(14)21)16(27-6)12-19(4,13-22)29(7,25)26/h8-11,16H,12H2,1-7H3,(H,23,24)/t16?,19?,20-/m1/s1
InChIKeyFQUXPAIQWUZAEN-RRWXTXHCSA-N
XLogP3.30
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
CID 126733632
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylpentan-2-yl]carbamate
CID 126733566
methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
CID 162462200
tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 140946098
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 123263747
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
CID 86715943
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate (CID 126733567) is tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate is COC(CC(C)(C#N)S(C)(=O)=O)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate?
The InChIKey is FQUXPAIQWUZAEN-RRWXTXHCSA-N. The full InChI is InChI=1S/C20H29FN2O5S/c1-18(2,3)28-17(24)23-20(5,14-10-8-9-11-15(14)21)16(27-6)12-19(4,13-22)29(7,25)26/h8-11,16H,12H2,1-7H3,(H,23,24)/t16?,19?,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate?
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate is sourced from PubChem (CID 126733567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).