tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate

C14H23NO4S — CID 163631186

IUPACtert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
SMILESC[C@@H](C1C=CC=CC1)N(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C14H23NO4S/c1-11(12-9-7-6-8-10-12)15(20(5,17)18)13(16)19-14(2,3)4/h6-9,11-12H,10H2,1-5H3/t11-,12?/m0/s1
InChIKeyHWEVGZFDKKNFHO-PXYINDEMSA-N
MW301.41 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate

tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate (PubChem CID 163631186) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
PubChem CID163631186
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
SMILESC[C@@H](C1C=CC=CC1)N(C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C14H23NO4S/c1-11(12-9-7-6-8-10-12)15(20(5,17)18)13(16)19-14(2,3)4/h6-9,11-12H,10H2,1-5H3/t11-,12?/m0/s1
InChIKeyHWEVGZFDKKNFHO-PXYINDEMSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
tert-butyl N-methyl-N-methylsulfonylcarbamate
CID 57476619
tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 151847511
tert-butyl N-[(1R)-cyclohex-3-en-1-yl]-N-methylcarbamate
CID 170643869
tert-butyl N-cyclohex-3-en-1-yl-N-methylcarbamate
CID 66707419
tert-butyl N-[4-(1-aminoethyl)oxan-3-yl]-N-methylcarbamate
CID 163552473
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
CID 11079111
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate (CID 163631186) is tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate is C[C@@H](C1C=CC=CC1)N(C(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate?
The InChIKey is HWEVGZFDKKNFHO-PXYINDEMSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-11(12-9-7-6-8-10-12)15(20(5,17)18)13(16)19-14(2,3)4/h6-9,11-12H,10H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate?
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate has a molecular weight of 301.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 163631186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).