4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid

C17H16O3 — CID 101243575

IUPAC4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@]2(O)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-16(19)13-6-8-14(9-7-13)17(20)11-10-15(17)12-4-2-1-3-5-12/h1-9,15,20H,10-11H2,(H,18,19)/t15-,17-/m1/s1
InChIKeyDDFFWZUPFWOMFN-NVXWUHKLSA-N
MW268.31 g/mol
LogP3.15
Rot. Bonds3

About 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid

4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid (PubChem CID 101243575) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
PubChem CID101243575
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@]2(O)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-16(19)13-6-8-14(9-7-13)17(20)11-10-15(17)12-4-2-1-3-5-12/h1-9,15,20H,10-11H2,(H,18,19)/t15-,17-/m1/s1
InChIKeyDDFFWZUPFWOMFN-NVXWUHKLSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 18971245
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
(1S)-1-amino-2-phenylcyclobutane-1-carboxylic acid
CID 155893335
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
CID 19599883
terephthalic acid
CID 160582437
1-(3-fluoro-5-methylphenyl)-2-phenylcyclohexan-1-ol
CID 79691792

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid (CID 101243575) is 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid is O=C(O)c1ccc([C@]2(O)CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid?
The InChIKey is DDFFWZUPFWOMFN-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H16O3/c18-16(19)13-6-8-14(9-7-13)17(20)11-10-15(17)12-4-2-1-3-5-12/h1-9,15,20H,10-11H2,(H,18,19)/t15-,17-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid?
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid is sourced from PubChem (CID 101243575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).