4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride

C12H16ClNO3 — CID 171266506

IUPAC4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CC1
InChIInChI=1S/C12H15NO3.ClH/c13-10(11(14)8-3-4-8)7-1-5-9(6-2-7)12(15)16;/h1-2,5-6,8,10-11,14H,3-4,13H2,(H,15,16);1H/t10-,11+;/m0./s1
InChIKeyNWDXQJGYXMMXLL-VZXYPILPSA-N
MW257.72 g/mol
LogP1.58
Rot. Bonds4

About 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride

4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride (PubChem CID 171266506) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
PubChem CID171266506
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CC1
InChIInChI=1S/C12H15NO3.ClH/c13-10(11(14)8-3-4-8)7-1-5-9(6-2-7)12(15)16;/h1-2,5-6,8,10-11,14H,3-4,13H2,(H,15,16);1H/t10-,11+;/m0./s1
InChIKeyNWDXQJGYXMMXLL-VZXYPILPSA-N
XLogP1.58
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid
CID 171266509
2-amino-1-cyclopropyl-2-phenylethanol
CID 62720038
(1S,2R)-2-amino-1-cyclopropyl-2-(4-iodophenyl)ethanol;hydrochloride
CID 171261933
4-[(R)-amino(cyclopentyl)methyl]benzoic acid;hydrochloride
CID 171198147
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopropylethanol
CID 130803068
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
CID 70149736
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171161173
(1S,2R)-2-amino-1-cyclopropyl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 171263172
(1S,2R)-2-amino-1-cyclopropyl-2-(4-propan-2-yloxyphenyl)ethanol
CID 171264329
(1R,2S)-2-amino-2-(4-tert-butylphenyl)-1-cyclopentylethanol
CID 171162507
(1R,2S)-2-amino-1-cyclobutyl-2-(4-propan-2-ylphenyl)ethanol
CID 171162391

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride (CID 171266506) is 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride is Cl.N[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CC1.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride?
The InChIKey is NWDXQJGYXMMXLL-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c13-10(11(14)8-3-4-8)7-1-5-9(6-2-7)12(15)16;/h1-2,5-6,8,10-11,14H,3-4,13H2,(H,15,16);1H/t10-,11+;/m0./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride?
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171266506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).