tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate

C15H21NO3 — CID 102181956

IUPACtert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate
SMILESC=C/C=C(/NC(=O)OC(C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C15H21NO3/c1-5-8-12(11-9-6-7-10-13(11)17)16-14(18)19-15(2,3)4/h5,8-9H,1,6-7,10H2,2-4H3,(H,16,18)/b12-8+
InChIKeyKINNVYUJQGONJZ-XYOKQWHBSA-N
MW263.34 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate

tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate (PubChem CID 102181956) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate
PubChem CID102181956
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate
SMILESC=C/C=C(/NC(=O)OC(C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C15H21NO3/c1-5-8-12(11-9-6-7-10-13(11)17)16-14(18)19-15(2,3)4/h5,8-9H,1,6-7,10H2,2-4H3,(H,16,18)/b12-8+
InChIKeyKINNVYUJQGONJZ-XYOKQWHBSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
tert-butyl N-[2-(cyclopenten-1-yl)-2-oxoethyl]carbamate
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tert-butyl N-prop-2-enoylcarbamate
CID 14817908
methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172862637
tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
CID 170129188
tert-butyl N-[2-(cyclopenten-1-yl)-2-hydroxyethyl]carbamate
CID 71146355
tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
CID 58802173
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate (CID 102181956) is tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate is C=C/C=C(/NC(=O)OC(C)(C)C)C1=CCCCC1=O.
What is the InChIKey of tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate?
The InChIKey is KINNVYUJQGONJZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-8-12(11-9-6-7-10-13(11)17)16-14(18)19-15(2,3)4/h5,8-9H,1,6-7,10H2,2-4H3,(H,16,18)/b12-8+.
What are the key properties of tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate?
tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate is sourced from PubChem (CID 102181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).