3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride

C12H15ClFNO3 — CID 171259466

IUPAC3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](c1cc(C(=O)O)cc(F)c1O)C1CCC1
InChIInChI=1S/C12H14FNO3.ClH/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);1H/t10-;/m1./s1
InChIKeyKRGZVWIADFSEHN-HNCPQSOCSA-N
MW275.71 g/mol
LogP2.45
Rot. Bonds3

About 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride

3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (PubChem CID 171259466) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
PubChem CID171259466
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@@H](c1cc(C(=O)O)cc(F)c1O)C1CCC1
InChIInChI=1S/C12H14FNO3.ClH/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);1H/t10-;/m1./s1
InChIKeyKRGZVWIADFSEHN-HNCPQSOCSA-N
XLogP2.45
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.45
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]-5-bromo-4-hydroxybenzoic acid
CID 171254794
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
CID 162344495
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride (CID 171259466) is 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride is Cl.N[C@@H](c1cc(C(=O)O)cc(F)c1O)C1CCC1.
What is the InChIKey of 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
The InChIKey is KRGZVWIADFSEHN-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14FNO3.ClH/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);1H/t10-;/m1./s1.
What are the key properties of 3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride?
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride has a molecular weight of 275.71 g/mol, XLogP of 2.45, 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-fluoro-4-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171259466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).