tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate

C13H21NO2 — CID 158695035

IUPACtert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
SMILESCC1C2=C1CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H21NO2/c1-8-10-6-5-9(7-11(8)10)14-12(15)16-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyIGVDWLFMUOCHNC-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate

tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate (PubChem CID 158695035) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
PubChem CID158695035
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
SMILESCC1C2=C1CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H21NO2/c1-8-10-6-5-9(7-11(8)10)14-12(15)16-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyIGVDWLFMUOCHNC-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(4-methylidenecycloheptyl)carbamate
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tert-butyl N-[(3E)-3-(hydroxymethylidene)cyclohexyl]carbamate
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tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-piperidin-1-ium-4-ylcarbamate
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tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
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[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate?
The IUPAC name of tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate (CID 158695035) is tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate?
The canonical SMILES for tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate is CC1C2=C1CC(NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate?
The InChIKey is IGVDWLFMUOCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8-10-6-5-9(7-11(8)10)14-12(15)16-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate?
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate is sourced from PubChem (CID 158695035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).