2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid

C14H19NO4 — CID 114631791

IUPAC2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC2CC(O)C2(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2)11(7-12(14)16)15-10-6-8(19-3)4-5-9(10)13(17)18/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyLYITVBGUHYJXGN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.96
Rot. Bonds4

About 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid

2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid (PubChem CID 114631791) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
PubChem CID114631791
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC2CC(O)C2(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2)11(7-12(14)16)15-10-6-8(19-3)4-5-9(10)13(17)18/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18)
InChIKeyLYITVBGUHYJXGN-UHFFFAOYSA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628697
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
CID 112633637
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-(cyclopropylsulfonylamino)-4-methoxybenzoic acid
CID 78920269
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2,5-dimethoxybenzenesulfonamide
CID 114631523
4-methoxy-2-[(4-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 115411549

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid (CID 114631791) is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC2CC(O)C2(C)C)c1.
What is the InChIKey of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid?
The InChIKey is LYITVBGUHYJXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2)11(7-12(14)16)15-10-6-8(19-3)4-5-9(10)13(17)18/h4-6,11-12,15-16H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid?
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 114631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).