4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid

C14H18N2O5 — CID 102958681

IUPAC4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C14H18N2O5/c1-9-5-6-15(8-13(9)21-2)11-4-3-10(14(17)18)7-12(11)16(19)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRTOLSXKHNXKVIX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.15
Rot. Bonds4

About 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid

4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid (PubChem CID 102958681) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
PubChem CID102958681
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C14H18N2O5/c1-9-5-6-15(8-13(9)21-2)11-4-3-10(14(17)18)7-12(11)16(19)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyRTOLSXKHNXKVIX-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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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Related Compounds

(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
3-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 102965809
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzoic acid
CID 102958674
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid (CID 102958681) is 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid is COC1CN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1C.
What is the InChIKey of 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid?
The InChIKey is RTOLSXKHNXKVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-5-6-15(8-13(9)21-2)11-4-3-10(14(17)18)7-12(11)16(19)20/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid?
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 102958681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).