3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

C13H17BrClNO3 — CID 171255080

IUPAC3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCC1
InChIInChI=1S/C13H16BrNO3.ClH/c14-8-5-9(11(15)7-3-1-2-4-7)12(16)10(6-8)13(17)18;/h5-7,11,16H,1-4,15H2,(H,17,18);1H/t11-;/m0./s1
InChIKeyFKZBHMWIXIRRMT-MERQFXBCSA-N
MW350.64 g/mol
LogP3.46
Rot. Bonds3

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

3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171255080) has the molecular formula C13H17BrClNO3 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171255080
Molecular FormulaC13H17BrClNO3
Molecular Weight350.64 g/mol
Exact Mass349.01
IUPAC Name3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCC1
InChIInChI=1S/C13H16BrNO3.ClH/c14-8-5-9(11(15)7-3-1-2-4-7)12(16)10(6-8)13(17)18;/h5-7,11,16H,1-4,15H2,(H,17,18);1H/t11-;/m0./s1
InChIKeyFKZBHMWIXIRRMT-MERQFXBCSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 53.46
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(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255082
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
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
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171255080) is 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](c1cc(Br)cc(C(=O)O)c1O)C1CCCC1.
What is the InChIKey of 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is FKZBHMWIXIRRMT-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16BrNO3.ClH/c14-8-5-9(11(15)7-3-1-2-4-7)12(16)10(6-8)13(17)18;/h5-7,11,16H,1-4,15H2,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 350.64 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171255080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).