2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid

C16H20N2O4 — CID 68522694

IUPAC2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CCCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c1-11(12(2)16(19)20)15-5-3-4-10-17(15)13-6-8-14(9-7-13)18(21)22/h6-9,15H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyPFGJPKUPOYJXOS-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.37
Rot. Bonds4

About 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid

2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid (PubChem CID 68522694) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid
PubChem CID68522694
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CCCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c1-11(12(2)16(19)20)15-5-3-4-10-17(15)13-6-8-14(9-7-13)18(21)22/h6-9,15H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyPFGJPKUPOYJXOS-UHFFFAOYSA-N
XLogP3.37
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid?
The IUPAC name of 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid (CID 68522694) is 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid?
The canonical SMILES for 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid is CC(C(=O)O)=C(C)C1CCCCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid?
The InChIKey is PFGJPKUPOYJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11(12(2)16(19)20)15-5-3-4-10-17(15)13-6-8-14(9-7-13)18(21)22/h6-9,15H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid?
2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(4-nitrophenyl)piperidin-2-yl]but-2-enoic acid is sourced from PubChem (CID 68522694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).