3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid

C15H15NO3 — CID 116944676

IUPAC3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid
SMILESNC(c1cccc2ccccc12)C1(C(=O)O)COC1
InChIInChI=1S/C15H15NO3/c16-13(15(14(17)18)8-19-9-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9,16H2,(H,17,18)
InChIKeyWDIMJHDHELTCDZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.94
Rot. Bonds3

About 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid

3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116944676) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116944676
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid
SMILESNC(c1cccc2ccccc12)C1(C(=O)O)COC1
InChIInChI=1S/C15H15NO3/c16-13(15(14(17)18)8-19-9-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9,16H2,(H,17,18)
InChIKeyWDIMJHDHELTCDZ-UHFFFAOYSA-N
XLogP1.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657
1-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 116943154
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
(2-amino-2-naphthalen-1-ylethyl)carbamic acid
CID 150721997
(2R)-2-amino-2-naphthalen-1-yl-1,1-diphenylethanol
CID 66807943
[3-(hydroxymethyl)oxetan-3-yl]-naphthalen-1-ylmethanone
CID 116922657
4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride
CID 70088088
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
phenyl 3-hydroxy-2-naphthalen-1-ylpropanoate
CID 174770783

Frequently Asked Questions

What is the IUPAC name of 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid (CID 116944676) is 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid is NC(c1cccc2ccccc12)C1(C(=O)O)COC1.
What is the InChIKey of 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is WDIMJHDHELTCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c16-13(15(14(17)18)8-19-9-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9,16H2,(H,17,18).
What are the key properties of 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid?
3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(naphthalen-1-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116944676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).