ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate

C18H25NO4 — CID 143641585

IUPACethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
SMILESCC.COC(=O)[C@H]1CC=CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C16H19NO4.C2H6/c1-20-13-9-7-12(8-10-13)11-17-14(16(19)21-2)5-3-4-6-15(17)18;1-2/h3-4,7-10,14H,5-6,11H2,1-2H3;1-2H3/t14-;/m1./s1
InChIKeyCEGPEQLECLZZHJ-PFEQFJNWSA-N
MW319.40 g/mol
LogP2.94
Rot. Bonds4

About ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate

ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate (PubChem CID 143641585) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
PubChem CID143641585
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
SMILESCC.COC(=O)[C@H]1CC=CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C16H19NO4.C2H6/c1-20-13-9-7-12(8-10-13)11-17-14(16(19)21-2)5-3-4-6-15(17)18;1-2/h3-4,7-10,14H,5-6,11H2,1-2H3;1-2H3/t14-;/m1./s1
InChIKeyCEGPEQLECLZZHJ-PFEQFJNWSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate
CID 11729192
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
methyl (2'R,3S)-1'-[(4-methoxyphenyl)methyl]-6'-oxospiro[indole-3,4'-piperidine]-2'-carboxylate
CID 101047660
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 98056170

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate?
The IUPAC name of ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate (CID 143641585) is ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate.
What is the SMILES notation for ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate?
The canonical SMILES for ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate is CC.COC(=O)[C@H]1CC=CCC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate?
The InChIKey is CEGPEQLECLZZHJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H19NO4.C2H6/c1-20-13-9-7-12(8-10-13)11-17-14(16(19)21-2)5-3-4-6-15(17)18;1-2/h3-4,7-10,14H,5-6,11H2,1-2H3;1-2H3/t14-;/m1./s1.
What are the key properties of ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate?
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate is sourced from PubChem (CID 143641585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).