3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid

C12H15NO3 — CID 116944657

IUPAC3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCc1cccc(C(N)C2(C(=O)O)COC2)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5,10H,6-7,13H2,1H3,(H,14,15)
InChIKeyPBNAWZOKYZNTAL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.10
Rot. Bonds3

About 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid

3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116944657) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116944657
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
SMILESCc1cccc(C(N)C2(C(=O)O)COC2)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5,10H,6-7,13H2,1H3,(H,14,15)
InChIKeyPBNAWZOKYZNTAL-UHFFFAOYSA-N
XLogP1.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
1-[amino-(3-aminophenyl)methyl]cyclopropane-1-carboxylic acid
CID 84674164
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-(3-methylbenzoyl)oxetane-3-carboxylic acid
CID 116922434
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
3-[amino-(3-methylphenyl)methyl]pyrrolidin-3-ol
CID 82395841
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252
(2,2-dimethylcyclopropyl)-(3-methylphenyl)methanamine
CID 107004134
1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943053
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid (CID 116944657) is 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid is Cc1cccc(C(N)C2(C(=O)O)COC2)c1.
What is the InChIKey of 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is PBNAWZOKYZNTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-2-4-9(5-8)10(13)12(11(14)15)6-16-7-12/h2-5,10H,6-7,13H2,1H3,(H,14,15).
What are the key properties of 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid?
3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116944657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).