4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride

C12H18ClNO3 — CID 171238857

IUPAC4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,7-14)10(13)8-3-5-9(6-4-8)11(15)16;/h3-6,10,14H,7,13H2,1-2H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyWAFQLNDBOOXNGT-HNCPQSOCSA-N
MW259.73 g/mol
LogP1.82
Rot. Bonds4

About 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride (PubChem CID 171238857) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
PubChem CID171238857
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,7-14)10(13)8-3-5-9(6-4-8)11(15)16;/h3-6,10,14H,7,13H2,1-2H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyWAFQLNDBOOXNGT-HNCPQSOCSA-N
XLogP1.82
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171238859
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
CID 171249308
(3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol;hydrochloride
CID 171252027
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249266
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934
(3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240763
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride (CID 171238857) is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride is CC(C)(CO)[C@H](N)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride?
The InChIKey is WAFQLNDBOOXNGT-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-12(2,7-14)10(13)8-3-5-9(6-4-8)11(15)16;/h3-6,10,14H,7,13H2,1-2H3,(H,15,16);1H/t10-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride?
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171238857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).