[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate

C14H19NO6 — CID 66795830

IUPAC[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)N1C(=O)CCCCC1OC(C)=O
InChIInChI=1S/C14H19NO6/c1-9(2)14(19)20-8-12(18)15-11(17)6-4-5-7-13(15)21-10(3)16/h13H,1,4-8H2,2-3H3
InChIKeyIMJMJBCDZIPELN-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.92
Rot. Bonds4

About [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate

[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 66795830) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID66795830
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)N1C(=O)CCCCC1OC(C)=O
InChIInChI=1S/C14H19NO6/c1-9(2)14(19)20-8-12(18)15-11(17)6-4-5-7-13(15)21-10(3)16/h13H,1,4-8H2,2-3H3
InChIKeyIMJMJBCDZIPELN-UHFFFAOYSA-N
XLogP0.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetyloxy-7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(3-acetyloxy-7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)-2-oxoethyl] prop-2-enoate;[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] prop-2-enoate;[2-(2-methoxy-5-oxopyrrolidin-1-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(2-methoxy-5-oxopyrrolidin-1-yl)-2-oxoethyl] prop-2-enoate
CID 160815411
[2-(10-acetyloxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 66795966
[2-(2-acetyloxy-4-oxoazetidin-1-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(3-fluoro-7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(10-fluoro-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate;[2-(10-hydroxy-5-oxo-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-4-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 159771944
[3-oxo-3-(9-oxo-8-azabicyclo[5.2.0]nonan-8-yl)propyl] 2-methylprop-2-enoate
CID 67963825
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
2-(5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
CID 20736051
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
[(1Z)-2-(2-methylprop-2-enoyloxymethyl)cyclodecen-1-yl]methyl 2-methylprop-2-enoate
CID 118047267
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
cyclopentyl acetate;methyl 2-methylprop-2-enoate
CID 174985649

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate (CID 66795830) is [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)N1C(=O)CCCCC1OC(C)=O.
What is the InChIKey of [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is IMJMJBCDZIPELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-9(2)14(19)20-8-12(18)15-11(17)6-4-5-7-13(15)21-10(3)16/h13H,1,4-8H2,2-3H3.
What are the key properties of [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
[2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-7-oxoazepan-1-yl)-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 66795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).