tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate

C13H21NO2 — CID 10775467

IUPACtert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
SMILESCN(CC1=CCCC=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14(4)10-11-8-6-5-7-9-11/h6,8-9H,5,7,10H2,1-4H3
InChIKeyCBFIIYBAUKJUEY-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate

tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate (PubChem CID 10775467) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
PubChem CID10775467
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
SMILESCN(CC1=CCCC=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14(4)10-11-8-6-5-7-9-11/h6,8-9H,5,7,10H2,1-4H3
InChIKeyCBFIIYBAUKJUEY-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
CID 169146694
tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate
CID 142145885
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
CID 130561064
tert-butyl N-[[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124567167
2-acetamido-4-ethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-3-carboxylic acid
CID 71006811
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 143573400
tert-butyl N-[3-(cyclopenten-1-yl)-2-oxopropyl]-N-methylcarbamate
CID 165471310
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate (CID 10775467) is tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate is CN(CC1=CCCC=C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate?
The InChIKey is CBFIIYBAUKJUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14(4)10-11-8-6-5-7-9-11/h6,8-9H,5,7,10H2,1-4H3.
What are the key properties of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate?
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate has a molecular weight of 223.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate is sourced from PubChem (CID 10775467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).