[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C14H13ClN2O6 — CID 8632956

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESNC(=O)CNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H13ClN2O6/c15-9-3-8(4-10-14(9)23-7-22-10)1-2-13(20)21-6-12(19)17-5-11(16)18/h1-4H,5-7H2,(H2,16,18)(H,17,19)/b2-1+
InChIKeySSGPENAWDKGBSQ-OWOJBTEDSA-N
MW340.72 g/mol
LogP0.23
Rot. Bonds6

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8632956) has the molecular formula C14H13ClN2O6 and a molecular weight of 340.72 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8632956
Molecular FormulaC14H13ClN2O6
Molecular Weight340.72 g/mol
Exact Mass340.05
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESNC(=O)CNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H13ClN2O6/c15-9-3-8(4-10-14(9)23-7-22-10)1-2-13(20)21-6-12(19)17-5-11(16)18/h1-4H,5-7H2,(H2,16,18)(H,17,19)/b2-1+
InChIKeySSGPENAWDKGBSQ-OWOJBTEDSA-N
XLogP0.23
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660925
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661014
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 11930699
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632969

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8632956) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is NC(=O)CNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is SSGPENAWDKGBSQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H13ClN2O6/c15-9-3-8(4-10-14(9)23-7-22-10)1-2-13(20)21-6-12(19)17-5-11(16)18/h1-4H,5-7H2,(H2,16,18)(H,17,19)/b2-1+.
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 340.72 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).