ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate

C19H25NO5 — CID 46947996

IUPACethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate
SMILESCCOC(=O)C1(C)CCCCCN1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H25NO5/c1-4-25-18(23)19(2)12-6-5-7-13-20(19)16(21)14-8-10-15(11-9-14)17(22)24-3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyNAKHVQSLBDBWDD-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.81
Rot. Bonds4

About ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate

ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate (PubChem CID 46947996) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate
PubChem CID46947996
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate
SMILESCCOC(=O)C1(C)CCCCCN1C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H25NO5/c1-4-25-18(23)19(2)12-6-5-7-13-20(19)16(21)14-8-10-15(11-9-14)17(22)24-3/h8-11H,4-7,12-13H2,1-3H3
InChIKeyNAKHVQSLBDBWDD-UHFFFAOYSA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate?
The IUPAC name of ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate (CID 46947996) is ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate is CCOC(=O)C1(C)CCCCCN1C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate?
The InChIKey is NAKHVQSLBDBWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-25-18(23)19(2)12-6-5-7-13-20(19)16(21)14-8-10-15(11-9-14)17(22)24-3/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate?
ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate is sourced from PubChem (CID 46947996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).