methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate

C17H22N4O4 — CID 133399830

IUPACmethyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c1-25-17(22)5-3-13-2-4-15(16(10-13)21(23)24)18-11-14-12-19-6-8-20(14)9-7-19/h2-5,10,14,18H,6-9,11-12H2,1H3/b5-3+
InChIKeyYGGXFAGPKIRHJH-HWKANZROSA-N
MW346.39 g/mol
LogP1.19
Rot. Bonds6

About methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate (PubChem CID 133399830) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
PubChem CID133399830
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c1-25-17(22)5-3-13-2-4-15(16(10-13)21(23)24)18-11-14-12-19-6-8-20(14)9-7-19/h2-5,10,14,18H,6-9,11-12H2,1H3/b5-3+
InChIKeyYGGXFAGPKIRHJH-HWKANZROSA-N
XLogP1.19
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 133399676
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
CID 75415750
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133347863
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
CID 55560564

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate (CID 133399830) is methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate?
The InChIKey is YGGXFAGPKIRHJH-HWKANZROSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-25-17(22)5-3-13-2-4-15(16(10-13)21(23)24)18-11-14-12-19-6-8-20(14)9-7-19/h2-5,10,14,18H,6-9,11-12H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133399830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).