2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

C13H18ClNO3 — CID 171254855

IUPAC2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)c([C@@H](N)C2CCC2)c1O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-7-5-6-9(13(16)17)10(12(7)15)11(14)8-3-2-4-8;/h5-6,8,11,15H,2-4,14H2,1H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyOXSBNIZTMDFVBN-MERQFXBCSA-N
MW271.74 g/mol
LogP2.62
Rot. Bonds3

About 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (PubChem CID 171254855) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
PubChem CID171254855
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)c([C@@H](N)C2CCC2)c1O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-7-5-6-9(13(16)17)10(12(7)15)11(14)8-3-2-4-8;/h5-6,8,11,15H,2-4,14H2,1H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyOXSBNIZTMDFVBN-MERQFXBCSA-N
XLogP2.62
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(R)-amino(cyclobutyl)methyl]-3-fluoro-6-methylphenol
CID 131448433
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
3-[(R)-amino(cyclohexyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258711
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
3-[(R)-amino(cyclopropyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258705
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
4-[(R)-amino(cyclohexyl)methyl]-3,5-dimethylphenol;hydrochloride
CID 171198721
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (CID 171254855) is 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is Cc1ccc(C(=O)O)c([C@@H](N)C2CCC2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The InChIKey is OXSBNIZTMDFVBN-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-7-5-6-9(13(16)17)10(12(7)15)11(14)8-3-2-4-8;/h5-6,8,11,15H,2-4,14H2,1H3,(H,16,17);1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171254855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).