methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

C14H22N2O4 — CID 110796986

IUPACmethyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C14H22N2O4/c1-20-13(18)6-5-12(17)15-7-2-8-16(10-9-15)14(19)11-3-4-11/h11H,2-10H2,1H3
InChIKeyXAQYLFGURDLZQR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.41
Rot. Bonds4

About methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110796986) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110796986
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C14H22N2O4/c1-20-13(18)6-5-12(17)15-7-2-8-16(10-9-15)14(19)11-3-4-11/h11H,2-10H2,1H3
InChIKeyXAQYLFGURDLZQR-UHFFFAOYSA-N
XLogP0.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate
CID 110797511
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544689
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
methyl 4-oxo-4-[(2-oxo-2-piperidin-1-ylethyl)amino]butanoate
CID 110712317
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
CID 110707573

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110796986) is methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is XAQYLFGURDLZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-20-13(18)6-5-12(17)15-7-2-8-16(10-9-15)14(19)11-3-4-11/h11H,2-10H2,1H3.
What are the key properties of methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 282.34 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110796986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).