2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate

C15H22ClNO7 — CID 20643950

IUPAC2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)CCl
InChIInChI=1S/C15H22ClNO7/c1-4-12(19)22-7-8-23-13(20)6-5-11(18)17-9-14(21)24-15(2,3)10-16/h4H,1,5-10H2,2-3H3,(H,17,18)
InChIKeyJMLORGZIFZZRGI-UHFFFAOYSA-N
MW363.79 g/mol
LogP0.72
Rot. Bonds11

About 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate

2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20643950) has the molecular formula C15H22ClNO7 and a molecular weight of 363.79 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20643950
Molecular FormulaC15H22ClNO7
Molecular Weight363.79 g/mol
Exact Mass363.11
IUPAC Name2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)CCl
InChIInChI=1S/C15H22ClNO7/c1-4-12(19)22-7-8-23-13(20)6-5-11(18)17-9-14(21)24-15(2,3)10-16/h4H,1,5-10H2,2-3H3,(H,17,18)
InChIKeyJMLORGZIFZZRGI-UHFFFAOYSA-N
XLogP0.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate (CID 20643950) is 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)(C)CCl.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is JMLORGZIFZZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO7/c1-4-12(19)22-7-8-23-13(20)6-5-11(18)17-9-14(21)24-15(2,3)10-16/h4H,1,5-10H2,2-3H3,(H,17,18).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 363.79 g/mol, XLogP of 0.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20643950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).