methyl 4-(azepane-2-carbonylamino)butanoate

C12H22N2O3 — CID 64562876

IUPACmethyl 4-(azepane-2-carbonylamino)butanoate
SMILESCOC(=O)CCCNC(=O)C1CCCCCN1
InChIInChI=1S/C12H22N2O3/c1-17-11(15)7-5-9-14-12(16)10-6-3-2-4-8-13-10/h10,13H,2-9H2,1H3,(H,14,16)
InChIKeyUZPKZAJFRRZRQL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-(azepane-2-carbonylamino)butanoate

methyl 4-(azepane-2-carbonylamino)butanoate (PubChem CID 64562876) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 4-(azepane-2-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(azepane-2-carbonylamino)butanoate
PubChem CID64562876
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 4-(azepane-2-carbonylamino)butanoate
SMILESCOC(=O)CCCNC(=O)C1CCCCCN1
InChIInChI=1S/C12H22N2O3/c1-17-11(15)7-5-9-14-12(16)10-6-3-2-4-8-13-10/h10,13H,2-9H2,1H3,(H,14,16)
InChIKeyUZPKZAJFRRZRQL-UHFFFAOYSA-N
XLogP0.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 103809125
ethyl 4-(piperidine-2-carbonylamino)butanoate;hydrochloride
CID 119290922
(2S)-N-(5-methoxypentyl)piperidine-2-carboxamide
CID 103809997
N-(3-ethoxypropyl)azepane-2-carboxamide
CID 64562798
N-(3-ethoxypropyl)azocane-2-carboxamide
CID 114240040
N-(4-hydroxybutyl)azepane-2-carboxamide
CID 106842137
ethyl 4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119290932
N-[3-(diethylamino)propyl]azepane-2-carboxamide
CID 64563964
methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320148
N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
CID 64564235
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
3-(piperidine-2-carbonylamino)propanoic acid
CID 61157644

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepane-2-carbonylamino)butanoate?
The IUPAC name of methyl 4-(azepane-2-carbonylamino)butanoate (CID 64562876) is methyl 4-(azepane-2-carbonylamino)butanoate.
What is the SMILES notation for methyl 4-(azepane-2-carbonylamino)butanoate?
The canonical SMILES for methyl 4-(azepane-2-carbonylamino)butanoate is COC(=O)CCCNC(=O)C1CCCCCN1.
What is the InChIKey of methyl 4-(azepane-2-carbonylamino)butanoate?
The InChIKey is UZPKZAJFRRZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-17-11(15)7-5-9-14-12(16)10-6-3-2-4-8-13-10/h10,13H,2-9H2,1H3,(H,14,16).
What are the key properties of methyl 4-(azepane-2-carbonylamino)butanoate?
methyl 4-(azepane-2-carbonylamino)butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepane-2-carbonylamino)butanoate is sourced from PubChem (CID 64562876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).