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

C12H19NO2 — CID 135045508

IUPACtert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCCC=C1
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H,13,14)
InChIKeyQZJSLCPWEFXNIM-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate (PubChem CID 135045508) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate
PubChem CID135045508
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCCC=C1
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H,13,14)
InChIKeyQZJSLCPWEFXNIM-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(E)-4-cyclohexylidenebut-2-enyl]carbamate
CID 14395680
tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
CID 134857643
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
CID 155934190
tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate
CID 139397655
tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
CID 164939496
tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate
CID 173130105
tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate
CID 174990015
tert-butyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101443883
tert-butyl N-(6-methylhept-5-enyl)carbamate
CID 134926324
tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate
CID 135038852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate (CID 135045508) is tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1=CCCC=C1.
What is the InChIKey of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate?
The InChIKey is QZJSLCPWEFXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate?
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)carbamate has a molecular weight of 209.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 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)carbamate is sourced from PubChem (CID 135045508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).