3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

C12H15BrClNO3 — CID 171258421

IUPAC3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](c1cc(Br)cc(C(=O)O)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3.ClH/c13-7-4-8(10(14)6-2-1-3-6)11(15)9(5-7)12(16)17;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m1./s1
InChIKeyZLXDFUYERKCKOH-HNCPQSOCSA-N
MW336.61 g/mol
LogP3.07
Rot. Bonds3

About 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258421) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258421
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](c1cc(Br)cc(C(=O)O)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3.ClH/c13-7-4-8(10(14)6-2-1-3-6)11(15)9(5-7)12(16)17;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m1./s1
InChIKeyZLXDFUYERKCKOH-HNCPQSOCSA-N
XLogP3.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.07
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(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255080
3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255082
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171258421) is 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@@H](c1cc(Br)cc(C(=O)O)c1O)C1CCC1.
What is the InChIKey of 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is ZLXDFUYERKCKOH-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c13-7-4-8(10(14)6-2-1-3-6)11(15)9(5-7)12(16)17;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m1./s1.
What are the key properties of 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).