ethyl 3-oxo-4-propylazepane-1-carboxylate

C12H21NO3 — CID 59197988

IUPACethyl 3-oxo-4-propylazepane-1-carboxylate
SMILESCCCC1CCCN(C(=O)OCC)CC1=O
InChIInChI=1S/C12H21NO3/c1-3-6-10-7-5-8-13(9-11(10)14)12(15)16-4-2/h10H,3-9H2,1-2H3
InChIKeyCZRPBHUWHSDLOB-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds3

About ethyl 3-oxo-4-propylazepane-1-carboxylate

ethyl 3-oxo-4-propylazepane-1-carboxylate (PubChem CID 59197988) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-oxo-4-propylazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-propylazepane-1-carboxylate
PubChem CID59197988
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-oxo-4-propylazepane-1-carboxylate
SMILESCCCC1CCCN(C(=O)OCC)CC1=O
InChIInChI=1S/C12H21NO3/c1-3-6-10-7-5-8-13(9-11(10)14)12(15)16-4-2/h10H,3-9H2,1-2H3
InChIKeyCZRPBHUWHSDLOB-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
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1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
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ethyl azetidine-1-carboxylate
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ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
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ethyl 3-oxo-1,4-diazepane-1-carboxylate
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ethyl azacycloundecane-1-carboxylate
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ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-piperidin-1-ylazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-propylazepane-1-carboxylate?
The IUPAC name of ethyl 3-oxo-4-propylazepane-1-carboxylate (CID 59197988) is ethyl 3-oxo-4-propylazepane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-propylazepane-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-propylazepane-1-carboxylate is CCCC1CCCN(C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 3-oxo-4-propylazepane-1-carboxylate?
The InChIKey is CZRPBHUWHSDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-6-10-7-5-8-13(9-11(10)14)12(15)16-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-oxo-4-propylazepane-1-carboxylate?
ethyl 3-oxo-4-propylazepane-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-propylazepane-1-carboxylate is sourced from PubChem (CID 59197988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).