3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride

C12H15BrClNO3 — CID 171257994

IUPAC3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C12H14BrNO3.ClH/c13-8-4-3-7(12(16)17)11(15)10(8)9(14)5-6-1-2-6;/h3-4,6,9,15H,1-2,5,14H2,(H,16,17);1H/t9-;/m1./s1
InChIKeyHGZVNGHGMLHBMD-SBSPUUFOSA-N
MW336.61 g/mol
LogP3.07
Rot. Bonds4

About 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride

3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171257994) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171257994
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C12H14BrNO3.ClH/c13-8-4-3-7(12(16)17)11(15)10(8)9(14)5-6-1-2-6;/h3-4,6,9,15H,1-2,5,14H2,(H,16,17);1H/t9-;/m1./s1
InChIKeyHGZVNGHGMLHBMD-SBSPUUFOSA-N
XLogP3.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-chlorophenol
CID 131332411
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
CID 131421519
3-[(R)-amino(cyclopropyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258705
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171257994) is 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](CC1CC1)c1c(Br)ccc(C(=O)O)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is HGZVNGHGMLHBMD-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c13-8-4-3-7(12(16)17)11(15)10(8)9(14)5-6-1-2-6;/h3-4,6,9,15H,1-2,5,14H2,(H,16,17);1H/t9-;/m1./s1.
What are the key properties of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171257994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).