tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate

C14H23NO3 — CID 141158780

IUPACtert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(/C=C/C=O)C1CCCCC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15(10-7-11-16)12-8-5-4-6-9-12/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyHJRVPJJEZVLLDK-JXMROGBWSA-N
MW253.34 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate

tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate (PubChem CID 141158780) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate
PubChem CID141158780
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(/C=C/C=O)C1CCCCC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15(10-7-11-16)12-8-5-4-6-9-12/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyHJRVPJJEZVLLDK-JXMROGBWSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N,N-di(cyclobutyl)carbamate
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tert-butyl N-carbamoyl-N-cyclopentylcarbamate
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tert-butyl N-cyclohexyl-N-(methylcarbamoyl)carbamate
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tert-butyl N-cyclohexyl-N-(2-hydroxy-2-methylbutyl)carbamate
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tert-butyl N-[(Z,1R)-1-cyclohexyl-4-oxobut-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 102085453
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
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1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
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tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate (CID 141158780) is tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate is CC(C)(C)OC(=O)N(/C=C/C=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate?
The InChIKey is HJRVPJJEZVLLDK-JXMROGBWSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15(10-7-11-16)12-8-5-4-6-9-12/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate?
tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate is sourced from PubChem (CID 141158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).