3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid

C12H14BrNO3 — CID 171254794

IUPAC3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
SMILESN[C@H](c1cc(C(=O)O)cc(Br)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3/c13-9-5-7(12(16)17)4-8(11(9)15)10(14)6-2-1-3-6/h4-6,10,15H,1-3,14H2,(H,16,17)/t10-/m0/s1
InChIKeyHXDIARVVYOCURH-JTQLQIEISA-N
MW300.15 g/mol
LogP2.65
Rot. Bonds3

About 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid

3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid (PubChem CID 171254794) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
PubChem CID171254794
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
SMILESN[C@H](c1cc(C(=O)O)cc(Br)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3/c13-9-5-7(12(16)17)4-8(11(9)15)10(14)6-2-1-3-6/h4-6,10,15H,1-3,14H2,(H,16,17)/t10-/m0/s1
InChIKeyHXDIARVVYOCURH-JTQLQIEISA-N
XLogP2.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.65
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-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255080
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255082
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid?
The IUPAC name of 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid (CID 171254794) is 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid is N[C@H](c1cc(C(=O)O)cc(Br)c1O)C1CCC1.
What is the InChIKey of 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid?
The InChIKey is HXDIARVVYOCURH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-9-5-7(12(16)17)4-8(11(9)15)10(14)6-2-1-3-6/h4-6,10,15H,1-3,14H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid?
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid is sourced from PubChem (CID 171254794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).