methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate

C15H18N2O4 — CID 10935153

IUPACmethyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C(\c1ccccc1)N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-21-15(18)14(17(19)20)13(12-8-4-2-5-9-12)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b14-13-
InChIKeyRMIGGNGNCLCPGV-YPKPFQOOSA-N
MW290.32 g/mol
LogP2.29
Rot. Bonds4

About methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate

methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate (PubChem CID 10935153) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
PubChem CID10935153
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C(\c1ccccc1)N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-21-15(18)14(17(19)20)13(12-8-4-2-5-9-12)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b14-13-
InChIKeyRMIGGNGNCLCPGV-YPKPFQOOSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.29
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

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
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
dimethyl 1-benzyl-2-methyl-2H-pyridine-5,6-dicarboxylate
CID 101810099
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851
5-Diethylamino-5-phenyl-2-nitro-2,4-pentadienoic acid
CID 129808891
dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 134831491
dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
CID 134998670
dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
CID 135002924
Dimethyl 2-[benzyl(methyl)amino]but-2-enedioate
CID 319889
(1-Benzyl-6-methyl-4-nitromethyl-piperidin-2-ylidene)acetic acid, ethyl ester
CID 5368197
ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate
CID 10377865

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate (CID 10935153) is methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate is COC(=O)/C(=C(\c1ccccc1)N1CCCCC1)[N+](=O)[O-].
What is the InChIKey of methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate?
The InChIKey is RMIGGNGNCLCPGV-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-15(18)14(17(19)20)13(12-8-4-2-5-9-12)16-10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b14-13-.
What are the key properties of methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate?
methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate is sourced from PubChem (CID 10935153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).