3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride

C12H15BrClNO3 — CID 171254636

IUPAC3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1c(Br)ccc(C(=O)O)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3.ClH/c13-8-5-4-7(12(16)17)11(15)9(8)10(14)6-2-1-3-6;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyFDCHBCHLUXSHLF-PPHPATTJSA-N
MW336.61 g/mol
LogP3.07
Rot. Bonds3

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

3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171254636) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171254636
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1c(Br)ccc(C(=O)O)c1O)C1CCC1
InChIInChI=1S/C12H14BrNO3.ClH/c13-8-5-4-7(12(16)17)11(15)9(8)10(14)6-2-1-3-6;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyFDCHBCHLUXSHLF-PPHPATTJSA-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

2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
3-[(R)-amino(cyclohexyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258711
2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254855
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
3-[(R)-amino(cyclopropyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258705
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171254636) is 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](c1c(Br)ccc(C(=O)O)c1O)C1CCC1.
What is the InChIKey of 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is FDCHBCHLUXSHLF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c13-8-5-4-7(12(16)17)11(15)9(8)10(14)6-2-1-3-6;/h4-6,10,15H,1-3,14H2,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(S)-amino(cyclobutyl)methyl]-4-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-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171254636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).