ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate

C16H20ClNO3 — CID 46948191

IUPACethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)12-6-4-9-18(10-8-12)15(19)13-5-3-7-14(17)11-13/h3,5,7,11-12H,2,4,6,8-10H2,1H3
InChIKeyRVYPWGJNMMBBIV-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.15
Rot. Bonds3

About ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate

ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate (PubChem CID 46948191) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
PubChem CID46948191
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)12-6-4-9-18(10-8-12)15(19)13-5-3-7-14(17)11-13/h3,5,7,11-12H,2,4,6,8-10H2,1H3
InChIKeyRVYPWGJNMMBBIV-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate (CID 46948191) is ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate?
The InChIKey is RVYPWGJNMMBBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-21-16(20)12-6-4-9-18(10-8-12)15(19)13-5-3-7-14(17)11-13/h3,5,7,11-12H,2,4,6,8-10H2,1H3.
What are the key properties of ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate?
ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate is sourced from PubChem (CID 46948191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).