[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

C15H15ClN2O6 — CID 27777186

IUPAC[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H15ClN2O6/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)2-3-13(20)24-8-12(19)18-15(17)21/h2-3,6-7H,1,4-5,8H2,(H3,17,18,19,21)/b3-2+
InChIKeyRUUFQIVKYBELQX-NSCUHMNNSA-N
MW354.75 g/mol
LogP1.25
Rot. Bonds4

About [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 27777186) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
PubChem CID27777186
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H15ClN2O6/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)2-3-13(20)24-8-12(19)18-15(17)21/h2-3,6-7H,1,4-5,8H2,(H3,17,18,19,21)/b3-2+
InChIKeyRUUFQIVKYBELQX-NSCUHMNNSA-N
XLogP1.25
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.25
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-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777183
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660874
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660925
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632685
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632686
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660916
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660917

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 27777186) is [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is NC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The InChIKey is RUUFQIVKYBELQX-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H15ClN2O6/c16-10-6-9(7-11-14(10)23-5-1-4-22-11)2-3-13(20)24-8-12(19)18-15(17)21/h2-3,6-7H,1,4-5,8H2,(H3,17,18,19,21)/b3-2+.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 354.75 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 27777186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).