2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid

C16H21NO4 — CID 103428744

IUPAC2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCOC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)CC1
InChIInChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-8-6-12(21-3)7-9-17/h4-5,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyXXRVSSIHPSJWMJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds3

About 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid

2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid (PubChem CID 103428744) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
PubChem CID103428744
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCOC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)CC1
InChIInChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-8-6-12(21-3)7-9-17/h4-5,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyXXRVSSIHPSJWMJ-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-6-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372607
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
2-(4-methoxypiperidine-1-carbonyl)benzoic acid
CID 43372663
2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 107214325
2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103429160
(3,4-dimethylphenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616508
(3-hydroxy-2-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 82829162
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 43582071
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 56810648
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid (CID 103428744) is 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid is COC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The InChIKey is XXRVSSIHPSJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-8-6-12(21-3)7-9-17/h4-5,12H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid?
2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103428744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).