tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate

C16H23NO2 — CID 143714683

IUPACtert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
SMILESC=Cc1ccc([C@H](C)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-7-13-8-10-14(11-9-13)12(2)17(6)15(18)19-16(3,4)5/h7-12H,1H2,2-6H3/t12-/m0/s1
InChIKeyQNTQVQXXTNYCSQ-LBPRGKRZSA-N
MW261.37 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate

tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate (PubChem CID 143714683) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
PubChem CID143714683
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
SMILESC=Cc1ccc([C@H](C)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-7-13-8-10-14(11-9-13)12(2)17(6)15(18)19-16(3,4)5/h7-12H,1H2,2-6H3/t12-/m0/s1
InChIKeyQNTQVQXXTNYCSQ-LBPRGKRZSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
CID 10061755
tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate
CID 164531539
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 118509259
tert-butyl N-methyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569860
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
CID 171824486
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 10982710
tert-butyl N-[4-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 130215373
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate (CID 143714683) is tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate is C=Cc1ccc([C@H](C)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate?
The InChIKey is QNTQVQXXTNYCSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO2/c1-7-13-8-10-14(11-9-13)12(2)17(6)15(18)19-16(3,4)5/h7-12H,1H2,2-6H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate has a molecular weight of 261.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 143714683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).