tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate

C19H23NO2 — CID 175318372

IUPACtert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
SMILESC#Cc1ccccc1N(C(=O)OC(C)(C)C)C1=CCCCC1
InChIInChI=1S/C19H23NO2/c1-5-15-11-9-10-14-17(15)20(16-12-7-6-8-13-16)18(21)22-19(2,3)4/h1,9-12,14H,6-8,13H2,2-4H3
InChIKeyWGCBHHIKUCGVNQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate

tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate (PubChem CID 175318372) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
PubChem CID175318372
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nametert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate
SMILESC#Cc1ccccc1N(C(=O)OC(C)(C)C)C1=CCCCC1
InChIInChI=1S/C19H23NO2/c1-5-15-11-9-10-14-17(15)20(16-12-7-6-8-13-16)18(21)22-19(2,3)4/h1,9-12,14H,6-8,13H2,2-4H3
InChIKeyWGCBHHIKUCGVNQ-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-(2-ethynylphenyl)carbamate
CID 175318373
tert-butyl N-[2-(cyclohexen-1-yl)ethynyl]-N-phenylcarbamate
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tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
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CID 175141580
tert-butyl N-(cyclohexen-1-ylmethyl)-N-[(E)-3-oxobut-1-enyl]carbamate
CID 11737550
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
CID 7022399
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate
CID 86630250
2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
CID 87190952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate?
The IUPAC name of tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate (CID 175318372) is tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate is C#Cc1ccccc1N(C(=O)OC(C)(C)C)C1=CCCCC1.
What is the InChIKey of tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate?
The InChIKey is WGCBHHIKUCGVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-5-15-11-9-10-14-17(15)20(16-12-7-6-8-13-16)18(21)22-19(2,3)4/h1,9-12,14H,6-8,13H2,2-4H3.
What are the key properties of tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate?
tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate has a molecular weight of 297.40 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclohexen-1-yl)-N-(2-ethynylphenyl)carbamate is sourced from PubChem (CID 175318372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).