tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate

C12H19NO2 — CID 91074692

IUPACtert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
SMILESCC1C=C(NC(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C12H19NO2/c1-9-6-5-7-10(8-9)13-11(14)15-12(2,3)4/h5,7-9H,6H2,1-4H3,(H,13,14)
InChIKeyNSYVJZYERZBTRX-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate

tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate (PubChem CID 91074692) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
PubChem CID91074692
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
SMILESCC1C=C(NC(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C12H19NO2/c1-9-6-5-7-10(8-9)13-11(14)15-12(2,3)4/h5,7-9H,6H2,1-4H3,(H,13,14)
InChIKeyNSYVJZYERZBTRX-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate (CID 91074692) is tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate is CC1C=C(NC(=O)OC(C)(C)C)C=CC1.
What is the InChIKey of tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate?
The InChIKey is NSYVJZYERZBTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-6-5-7-10(8-9)13-11(14)15-12(2,3)4/h5,7-9H,6H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate?
tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate has a molecular weight of 209.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate is sourced from PubChem (CID 91074692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).