[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C18H21N3O6 — CID 6064890

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCCC1=O
InChIInChI=1S/C18H21N3O6/c22-16(19-9-3-11-20-10-2-6-17(20)23)13-27-18(24)8-7-14-4-1-5-15(12-14)21(25)26/h1,4-5,7-8,12H,2-3,6,9-11,13H2,(H,19,22)/b8-7+
InChIKeyXYQPMJBXPBSVJL-BQYQJAHWSA-N
MW375.38 g/mol
LogP1.28
Rot. Bonds9

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 6064890) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID6064890
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCCC1=O
InChIInChI=1S/C18H21N3O6/c22-16(19-9-3-11-20-10-2-6-17(20)23)13-27-18(24)8-7-14-4-1-5-15(12-14)21(25)26/h1,4-5,7-8,12H,2-3,6,9-11,13H2,(H,19,22)/b8-7+
InChIKeyXYQPMJBXPBSVJL-BQYQJAHWSA-N
XLogP1.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 16596353
2-(2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 25162858
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 6064890) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCCC1=O.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is XYQPMJBXPBSVJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-16(19-9-3-11-20-10-2-6-17(20)23)13-27-18(24)8-7-14-4-1-5-15(12-14)21(25)26/h1,4-5,7-8,12H,2-3,6,9-11,13H2,(H,19,22)/b8-7+.
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 375.38 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6064890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).