tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate

C15H19NO2 — CID 122218361

IUPACtert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
SMILESC=C/C=C/N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-5-6-12-16(13-10-8-7-9-11-13)14(17)18-15(2,3)4/h5-12H,1H2,2-4H3/b12-6+
InChIKeyXJQXMNVHRPALAG-WUXMJOGZSA-N
MW245.32 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate

tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate (PubChem CID 122218361) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
PubChem CID122218361
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
SMILESC=C/C=C/N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-5-6-12-16(13-10-8-7-9-11-13)14(17)18-15(2,3)4/h5-12H,1H2,2-4H3/b12-6+
InChIKeyXJQXMNVHRPALAG-WUXMJOGZSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate
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tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
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tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327
tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
CID 164687265
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
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tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate (CID 122218361) is tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate is C=C/C=C/N(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate?
The InChIKey is XJQXMNVHRPALAG-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-6-12-16(13-10-8-7-9-11-13)14(17)18-15(2,3)4/h5-12H,1H2,2-4H3/b12-6+.
What are the key properties of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate?
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate has a molecular weight of 245.32 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate is sourced from PubChem (CID 122218361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).