4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid

C13H17NO3 — CID 171266509

IUPAC4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CCC1
InChIInChI=1S/C13H17NO3/c14-11(12(15)9-2-1-3-9)8-4-6-10(7-5-8)13(16)17/h4-7,9,11-12,15H,1-3,14H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyCRHJWEICRJFFSR-NWDGAFQWSA-N
MW235.28 g/mol
LogP1.55
Rot. Bonds4

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

4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid (PubChem CID 171266509) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid
PubChem CID171266509
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CCC1
InChIInChI=1S/C13H17NO3/c14-11(12(15)9-2-1-3-9)8-4-6-10(7-5-8)13(16)17/h4-7,9,11-12,15H,1-3,14H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyCRHJWEICRJFFSR-NWDGAFQWSA-N
XLogP1.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
CID 171266506
4-[(R)-amino(cyclopentyl)methyl]benzoic acid;hydrochloride
CID 171198147
(1R,2S)-2-amino-1-cyclobutyl-2-(4-propan-2-ylphenyl)ethanol
CID 171162391
N-[4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]phenyl]acetamide
CID 171268634
(1R,2S)-2-amino-2-(4-tert-butylphenyl)-1-cyclopentylethanol
CID 171162507
N-[4-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]phenyl]acetamide
CID 171262963
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
CID 70149736
(1R,2S)-2-amino-1-cyclohexyl-2-(4-methylphenyl)ethanol
CID 146913887
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171161173
2-amino-1-cyclopropyl-2-phenylethanol
CID 62720038
(1S,2R)-2-amino-1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 171160385

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid (CID 171266509) is 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid is N[C@@H](c1ccc(C(=O)O)cc1)[C@H](O)C1CCC1.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid?
The InChIKey is CRHJWEICRJFFSR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO3/c14-11(12(15)9-2-1-3-9)8-4-6-10(7-5-8)13(16)17/h4-7,9,11-12,15H,1-3,14H2,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid?
4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.55, 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-cyclobutyl-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 171266509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).