methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate

C15H24N2O5 — CID 110797511

IUPACmethyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H24N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h12H,2-11H2,1H3
InChIKeyITZJFQORKANRSB-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.18
Rot. Bonds4

About methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate

methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate (PubChem CID 110797511) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate
PubChem CID110797511
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namemethyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H24N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h12H,2-11H2,1H3
InChIKeyITZJFQORKANRSB-UHFFFAOYSA-N
XLogP0.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796627
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 60937548
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
4-amino-3-methoxy-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120586927
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
2-cyclohexyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 71944684
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
3-(ethylamino)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]butan-1-one
CID 62837418
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate (CID 110797511) is methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate is COC(=O)CCC(=O)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate?
The InChIKey is ITZJFQORKANRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h12H,2-11H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate?
methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate has a molecular weight of 312.37 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]butanoate is sourced from PubChem (CID 110797511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).