ethyl (3R)-4-oxoazepane-3-carboxylate

C9H15NO3 — CID 34178972

IUPACethyl (3R)-4-oxoazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCCCC1=O
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h7,10H,2-6H2,1H3/t7-/m1/s1
InChIKeyCLSQZCJRWMAVIL-SSDOTTSWSA-N
MW185.22 g/mol
LogP0.12
Rot. Bonds2

About ethyl (3R)-4-oxoazepane-3-carboxylate

ethyl (3R)-4-oxoazepane-3-carboxylate (PubChem CID 34178972) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (3R)-4-oxoazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-oxoazepane-3-carboxylate
PubChem CID34178972
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (3R)-4-oxoazepane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCCCC1=O
InChIInChI=1S/C9H15NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h7,10H,2-6H2,1H3/t7-/m1/s1
InChIKeyCLSQZCJRWMAVIL-SSDOTTSWSA-N
XLogP0.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-oxoazepane-3-carboxylate?
The IUPAC name of ethyl (3R)-4-oxoazepane-3-carboxylate (CID 34178972) is ethyl (3R)-4-oxoazepane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-oxoazepane-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-oxoazepane-3-carboxylate is CCOC(=O)[C@@H]1CNCCCC1=O.
What is the InChIKey of ethyl (3R)-4-oxoazepane-3-carboxylate?
The InChIKey is CLSQZCJRWMAVIL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h7,10H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (3R)-4-oxoazepane-3-carboxylate?
ethyl (3R)-4-oxoazepane-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-oxoazepane-3-carboxylate is sourced from PubChem (CID 34178972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).