methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

C13H21NO2 — CID 16655250

IUPACmethyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCC/C=C/C1=CCCCCN1C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-6-9-12-10-7-5-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+
InChIKeyWWEJXYYLFPQMCX-RMKNXTFCSA-N
MW223.32 g/mol
LogP3.48
Rot. Bonds3

About methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 16655250) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID16655250
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCC/C=C/C1=CCCCCN1C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-6-9-12-10-7-5-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+
InChIKeyWWEJXYYLFPQMCX-RMKNXTFCSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate 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 (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
methyl 2-butyl-2H-pyridine-1-carboxylate
CID 12416609
Methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134830688
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
methyl 6-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382556
Methyl 6,7,8,9-tetrahydro-1H-1-benzazepine-1-carboxylate
CID 90470234
methyl 5,6-bis(ethenyl)-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 144846417
tert-butyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11424907
methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate
CID 15093726
methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 16655244
methyl 6-[(E)-pent-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 16655309

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 16655250) is methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is CCC/C=C/C1=CCCCCN1C(=O)OC.
What is the InChIKey of methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is WWEJXYYLFPQMCX-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-6-9-12-10-7-5-8-11-14(12)13(15)16-2/h6,9-10H,3-5,7-8,11H2,1-2H3/b9-6+.
What are the key properties of methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 16655250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).