methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate

C15H16ClNO4 — CID 84579588

IUPACmethyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CCC1=O
InChIInChI=1S/C15H16ClNO4/c1-21-15(20)11-6-8-17(9-7-13(11)18)14(19)10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3
InChIKeyDHDQJPGFLIXHHY-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.93
Rot. Bonds2

About methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate

methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate (PubChem CID 84579588) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate
PubChem CID84579588
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Namemethyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CCC1=O
InChIInChI=1S/C15H16ClNO4/c1-21-15(20)11-6-8-17(9-7-13(11)18)14(19)10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3
InChIKeyDHDQJPGFLIXHHY-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
(2-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728656
1-(2-chlorobenzoyl)piperidin-4-one
CID 24693065
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2-chlorophenyl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380560
(2-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647973
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
(2-chlorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81297532
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate?
The IUPAC name of methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate (CID 84579588) is methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate.
What is the SMILES notation for methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate?
The canonical SMILES for methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccccc2Cl)CCC1=O.
What is the InChIKey of methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate?
The InChIKey is DHDQJPGFLIXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-21-15(20)11-6-8-17(9-7-13(11)18)14(19)10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3.
What are the key properties of methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate?
methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chlorobenzoyl)-5-oxoazepane-4-carboxylate is sourced from PubChem (CID 84579588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).