trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid

C15H18O3 — CID 22819708

IUPACtrans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid
SMILESO=C1C[C@@H](CCCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H18O3/c16-13-9-12(14(10-13)15(17)18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyNLZZXIJJPNXQSS-OCCSQVGLSA-N
MW246.31 g/mol
LogP2.69
Rot. Bonds5

About trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid

trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid (PubChem CID 22819708) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid
PubChem CID22819708
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nametrans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid
SMILESO=C1C[C@@H](CCCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C15H18O3/c16-13-9-12(14(10-13)15(17)18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,17,18)/t12-,14+/m1/s1
InChIKeyNLZZXIJJPNXQSS-OCCSQVGLSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid (CID 22819708) is trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid is O=C1C[C@@H](CCCc2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid?
The InChIKey is NLZZXIJJPNXQSS-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H18O3/c16-13-9-12(14(10-13)15(17)18)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid?
trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).