ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate

C18H24N2O4 — CID 5368197

IUPACethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(C[N+](=O)[O-])CC(C)N1Cc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-3-24-18(21)11-17-10-16(13-20(22)23)9-14(2)19(17)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/b17-11+
InChIKeyPEQBMQLCDDGTHV-GZTJUZNOSA-N
MW332.40 g/mol
LogP3.01
Rot. Bonds6

About ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate

ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate (PubChem CID 5368197) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate
PubChem CID5368197
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(C[N+](=O)[O-])CC(C)N1Cc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-3-24-18(21)11-17-10-16(13-20(22)23)9-14(2)19(17)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/b17-11+
InChIKeyPEQBMQLCDDGTHV-GZTJUZNOSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
diethyl (4Z)-1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 23534403
Diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 74060232
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CID 10640464
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CID 10935153
ethyl (Z)-3-nitro-3-phenylprop-2-enoate
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ethyl (E)-3-nitro-3-phenylprop-2-enoate
CID 12155243
ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 14386650
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CID 102287848
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851
methyl (E)-3-[3-methyl-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 134831199

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate (CID 5368197) is ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate is CCOC(=O)/C=C1\CC(C[N+](=O)[O-])CC(C)N1Cc1ccccc1.
What is the InChIKey of ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate?
The InChIKey is PEQBMQLCDDGTHV-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-18(21)11-17-10-16(13-20(22)23)9-14(2)19(17)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/b17-11+.
What are the key properties of ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate?
ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate has a molecular weight of 332.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-benzyl-6-methyl-4-(nitromethyl)piperidin-2-ylidene]acetate is sourced from PubChem (CID 5368197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).