1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid

C14H18N2O5 — CID 104595757

IUPAC1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCOc1cccc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)8-3-4-9-15(14)10-6-5-7-11(21-2)12(10)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyIAKOKWDJAOLQSD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid

1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595757) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595757
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCOc1cccc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)8-3-4-9-15(14)10-6-5-7-11(21-2)12(10)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyIAKOKWDJAOLQSD-UHFFFAOYSA-N
XLogP2.44
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid (CID 104595757) is 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid is COc1cccc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is IAKOKWDJAOLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(13(17)18)8-3-4-9-15(14)10-6-5-7-11(21-2)12(10)16(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).