butyl 4-oxoazepane-1-carboxylate

C11H19NO3 — CID 23137098

IUPACbutyl 4-oxoazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(=O)CC1
InChIInChI=1S/C11H19NO3/c1-2-3-9-15-11(14)12-7-4-5-10(13)6-8-12/h2-9H2,1H3
InChIKeyPYZWJQXNRBYLCE-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.98
Rot. Bonds3

About butyl 4-oxoazepane-1-carboxylate

butyl 4-oxoazepane-1-carboxylate (PubChem CID 23137098) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl 4-oxoazepane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxoazepane-1-carboxylate
PubChem CID23137098
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl 4-oxoazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(=O)CC1
InChIInChI=1S/C11H19NO3/c1-2-3-9-15-11(14)12-7-4-5-10(13)6-8-12/h2-9H2,1H3
InChIKeyPYZWJQXNRBYLCE-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
CID 88566510
CID 88566510
butyl 2-hydroxypropanoate;cyclohexanone
CID 163741841
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
1-propanoylazepan-4-one
CID 18675736
butyl 3-(2-methoxy-2-oxoethyl)-3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate
CID 118309759
propyl azepane-1-carboxylate
CID 91585333
butyl 2-methylprop-2-enoate;cyclohexanone
CID 67714172
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxoazepane-1-carboxylate?
The IUPAC name of butyl 4-oxoazepane-1-carboxylate (CID 23137098) is butyl 4-oxoazepane-1-carboxylate.
What is the SMILES notation for butyl 4-oxoazepane-1-carboxylate?
The canonical SMILES for butyl 4-oxoazepane-1-carboxylate is CCCCOC(=O)N1CCCC(=O)CC1.
What is the InChIKey of butyl 4-oxoazepane-1-carboxylate?
The InChIKey is PYZWJQXNRBYLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-9-15-11(14)12-7-4-5-10(13)6-8-12/h2-9H2,1H3.
What are the key properties of butyl 4-oxoazepane-1-carboxylate?
butyl 4-oxoazepane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxoazepane-1-carboxylate is sourced from PubChem (CID 23137098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).