ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate

C13H24N2O2 — CID 65075484

IUPACethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCCN(C)CC1
InChIInChI=1S/C13H24N2O2/c1-4-9-14-13(12(16)17-5-2)7-6-10-15(3)11-8-13/h4,14H,1,5-11H2,2-3H3
InChIKeyCHWZGBPMPDDPAS-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.18
Rot. Bonds5

About ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate

ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate (PubChem CID 65075484) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
PubChem CID65075484
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCCN(C)CC1
InChIInChI=1S/C13H24N2O2/c1-4-9-14-13(12(16)17-5-2)7-6-10-15(3)11-8-13/h4,14H,1,5-11H2,2-3H3
InChIKeyCHWZGBPMPDDPAS-UHFFFAOYSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075483
ethyl 1-methyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62976971
ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
CID 62354104
ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
CID 65074800
ethyl 4-ethyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353118
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
CID 65075163
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate
CID 114239317
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The IUPAC name of ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate (CID 65075484) is ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate is C=CCNC1(C(=O)OCC)CCCN(C)CC1.
What is the InChIKey of ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The InChIKey is CHWZGBPMPDDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-9-14-13(12(16)17-5-2)7-6-10-15(3)11-8-13/h4,14H,1,5-11H2,2-3H3.
What are the key properties of ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate is sourced from PubChem (CID 65075484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).