tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate

C19H23NO2 — CID 165179795

IUPACtert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C#CC1=CCCCC1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)22-18(21)20(17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h5,8-10,12-13H,4,6-7,11H2,1-3H3
InChIKeyCQOTUOPKZQTSGH-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate

tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate (PubChem CID 165179795) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
PubChem CID165179795
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nametert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(C#CC1=CCCCC1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)22-18(21)20(17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h5,8-10,12-13H,4,6-7,11H2,1-3H3
InChIKeyCQOTUOPKZQTSGH-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
CID 165179783
tert-butyl N-(5-chloropent-1-ynyl)-N-phenylcarbamate
CID 164687265
tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
CID 164683789
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
CID 70374539
tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
CID 175318372
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[3-(cyclopenten-1-yl)-2-oxopropyl]-N-methylcarbamate
CID 165471310
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate (CID 165179795) is tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(C#CC1=CCCCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate?
The InChIKey is CQOTUOPKZQTSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2,3)22-18(21)20(17-12-8-5-9-13-17)15-14-16-10-6-4-7-11-16/h5,8-10,12-13H,4,6-7,11H2,1-3H3.
What are the key properties of tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate?
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate has a molecular weight of 297.40 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate is sourced from PubChem (CID 165179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).