2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

C14H14O5 — CID 174158364

IUPAC2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
SMILESCOc1ccc(C2C3(C(=O)O)CC2(C(=O)O)C3)cc1
InChIInChI=1S/C14H14O5/c1-19-9-4-2-8(3-5-9)10-13(11(15)16)6-14(10,7-13)12(17)18/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQISCRJGJFVVYRY-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid (PubChem CID 174158364) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
PubChem CID174158364
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
SMILESCOc1ccc(C2C3(C(=O)O)CC2(C(=O)O)C3)cc1
InChIInChI=1S/C14H14O5/c1-19-9-4-2-8(3-5-9)10-13(11(15)16)6-14(10,7-13)12(17)18/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQISCRJGJFVVYRY-UHFFFAOYSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
(3R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019919
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 102534399
4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride
CID 50906472
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid (CID 174158364) is 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid is COc1ccc(C2C3(C(=O)O)CC2(C(=O)O)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The InChIKey is QISCRJGJFVVYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-19-9-4-2-8(3-5-9)10-13(11(15)16)6-14(10,7-13)12(17)18/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid is sourced from PubChem (CID 174158364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).