tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate

C13H23NO2 — CID 101487151

IUPACtert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C=CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14(4)11-9-7-5-6-8-10-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m1/s1
InChIKeyCPXHSVYITIXCFX-LLVKDONJSA-N
MW225.33 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate

tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate (PubChem CID 101487151) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate
PubChem CID101487151
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C=CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14(4)11-9-7-5-6-8-10-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m1/s1
InChIKeyCPXHSVYITIXCFX-LLVKDONJSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-Vinylpiperidine-1-carboxylate
CID 14898394
Tert-butyl 9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 73001265
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 72990834
Tert-butyl 8-methyl-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 73040298
Tert-butyl 2-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 10656811
tert-Butyl (S)-2-vinylpiperidine-1-carboxylate
CID 11229595
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
N-Boc-2-(cis-1-Propenyl)Piperidine
CID 67498933
tert-butyl (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569
1-Pyrrolidinecarboxylic acid, 2-(3-buten-1-yl)-, 1,1-dimethylethyl ester
CID 90383960
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate (CID 101487151) is tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1C=CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate?
The InChIKey is CPXHSVYITIXCFX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)16-12(15)14(4)11-9-7-5-6-8-10-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate?
tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate has a molecular weight of 225.33 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-cyclohept-2-en-1-yl]-N-methylcarbamate is sourced from PubChem (CID 101487151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).