ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate

C13H21NO4 — CID 102070664

IUPACethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate
SMILESCCCC(=O)[C@]1(C(=O)OCC)CCCCC(=O)N1
InChIInChI=1S/C13H21NO4/c1-3-7-10(15)13(12(17)18-4-2)9-6-5-8-11(16)14-13/h3-9H2,1-2H3,(H,14,16)/t13-/m0/s1
InChIKeyGXZNPXUJVKZPTI-ZDUSSCGKSA-N
MW255.31 g/mol
LogP1.35
Rot. Bonds5

About ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate

ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate (PubChem CID 102070664) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate
PubChem CID102070664
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate
SMILESCCCC(=O)[C@]1(C(=O)OCC)CCCCC(=O)N1
InChIInChI=1S/C13H21NO4/c1-3-7-10(15)13(12(17)18-4-2)9-6-5-8-11(16)14-13/h3-9H2,1-2H3,(H,14,16)/t13-/m0/s1
InChIKeyGXZNPXUJVKZPTI-ZDUSSCGKSA-N
XLogP1.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.35
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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Related Compounds

ethyl (2R)-2-butanoyl-7-oxoazepane-2-carboxylate
CID 102070667
7-oxoazepane-2,2-dicarboxamide
CID 135799851
ethyl 2-ethyl-5-oxopyrrolidine-2-carboxylate
CID 58405373
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840521
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
CID 11439046

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate (CID 102070664) is ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate is CCCC(=O)[C@]1(C(=O)OCC)CCCCC(=O)N1.
What is the InChIKey of ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate?
The InChIKey is GXZNPXUJVKZPTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-7-10(15)13(12(17)18-4-2)9-6-5-8-11(16)14-13/h3-9H2,1-2H3,(H,14,16)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate?
ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate is sourced from PubChem (CID 102070664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).