2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid

C16H24N2O2 — CID 115545789

IUPAC2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(C(=O)O)c2N)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(14(13)17)15(19)20/h4-6,11H,7-10,17H2,1-3H3,(H,19,20)
InChIKeyOTYXBMNCVPNSCG-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.23
Rot. Bonds2

About 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid

2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid (PubChem CID 115545789) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
PubChem CID115545789
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(C(=O)O)c2N)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(14(13)17)15(19)20/h4-6,11H,7-10,17H2,1-3H3,(H,19,20)
InChIKeyOTYXBMNCVPNSCG-UHFFFAOYSA-N
XLogP3.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 115545411
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
2-(4-tert-butylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 62085076
4-(4-tert-butylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81244268
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
(2-amino-3-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091780
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
[2-(4-tert-butylpiperidin-1-yl)-6-chlorophenyl]methanamine
CID 62091270
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 115546247
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid (CID 115545789) is 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid is CC(C)(C)C1CCN(c2cccc(C(=O)O)c2N)CC1.
What is the InChIKey of 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid?
The InChIKey is OTYXBMNCVPNSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(14(13)17)15(19)20/h4-6,11H,7-10,17H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid?
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 115545789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).