3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid

C18H21NO2 — CID 79690192

IUPAC3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)C1CN(c2cc3ccccc3cc2C(=O)O)C1
InChIInChI=1S/C18H21NO2/c1-18(2,3)14-10-19(11-14)16-9-13-7-5-4-6-12(13)8-15(16)17(20)21/h4-9,14H,10-11H2,1-3H3,(H,20,21)
InChIKeyGJAZETSUMNBCHC-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.02
Rot. Bonds2

About 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid

3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid (PubChem CID 79690192) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid
PubChem CID79690192
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid
SMILESCC(C)(C)C1CN(c2cc3ccccc3cc2C(=O)O)C1
InChIInChI=1S/C18H21NO2/c1-18(2,3)14-10-19(11-14)16-9-13-7-5-4-6-12(13)8-15(16)17(20)21/h4-9,14H,10-11H2,1-3H3,(H,20,21)
InChIKeyGJAZETSUMNBCHC-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
3-pyrrolidin-1-ylnaphthalene-2-carboxylic acid
CID 79679992
3-(2-methylazetidin-1-yl)naphthalene-2-carboxylic acid
CID 79686408
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-[3-(methoxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 64599168
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
calcium;bis(3-carboxynaphthalen-2-olate);trihydrate
CID 54746328
zinc;bis(3-carboxynaphthalen-2-olate);dihydrate
CID 54706140

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid (CID 79690192) is 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid is CC(C)(C)C1CN(c2cc3ccccc3cc2C(=O)O)C1.
What is the InChIKey of 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid?
The InChIKey is GJAZETSUMNBCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)14-10-19(11-14)16-9-13-7-5-4-6-12(13)8-15(16)17(20)21/h4-9,14H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid?
3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 79690192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).