methyl 4-(2-oxoethyl)azepane-1-carboxylate

C10H17NO3 — CID 83908232

IUPACmethyl 4-(2-oxoethyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC(CC=O)CC1
InChIInChI=1S/C10H17NO3/c1-14-10(13)11-6-2-3-9(4-7-11)5-8-12/h8-9H,2-7H2,1H3
InChIKeyQWPZTKWVPFYWPT-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.44
Rot. Bonds2

About methyl 4-(2-oxoethyl)azepane-1-carboxylate

methyl 4-(2-oxoethyl)azepane-1-carboxylate (PubChem CID 83908232) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 4-(2-oxoethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxoethyl)azepane-1-carboxylate
PubChem CID83908232
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 4-(2-oxoethyl)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC(CC=O)CC1
InChIInChI=1S/C10H17NO3/c1-14-10(13)11-6-2-3-9(4-7-11)5-8-12/h8-9H,2-7H2,1H3
InChIKeyQWPZTKWVPFYWPT-UHFFFAOYSA-N
XLogP1.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-oxoethyl)azepane-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

2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102
methyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 121340788
methyl 3-(iodomethyl)piperidine-1-carboxylate
CID 143863584
ethane;methyl 4-propylpiperidine-1-carboxylate
CID 145047424
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetaldehyde
CID 89354999
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210
methyl 4-[2-(methylamino)propyl]piperidine-1-carboxylate
CID 112714080
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 3-(cyclopentylmethylamino)piperidine-1-carboxylate
CID 83997762
methyl 3-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 63241337
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxoethyl)azepane-1-carboxylate?
The IUPAC name of methyl 4-(2-oxoethyl)azepane-1-carboxylate (CID 83908232) is methyl 4-(2-oxoethyl)azepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-oxoethyl)azepane-1-carboxylate?
The canonical SMILES for methyl 4-(2-oxoethyl)azepane-1-carboxylate is COC(=O)N1CCCC(CC=O)CC1.
What is the InChIKey of methyl 4-(2-oxoethyl)azepane-1-carboxylate?
The InChIKey is QWPZTKWVPFYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-14-10(13)11-6-2-3-9(4-7-11)5-8-12/h8-9H,2-7H2,1H3.
What are the key properties of methyl 4-(2-oxoethyl)azepane-1-carboxylate?
methyl 4-(2-oxoethyl)azepane-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxoethyl)azepane-1-carboxylate is sourced from PubChem (CID 83908232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).