trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid

C15H16O5 — CID 40513856

IUPACtrans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)CC[C@@H]1C(=O)CC[C@@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C15H16O5/c16-12-8-9-15(14(19)20,10-4-2-1-3-5-10)11(12)6-7-13(17)18/h1-5,11H,6-9H2,(H,17,18)(H,19,20)/t11-,15-/m1/s1
InChIKeyIFPYQTYCIYUMRX-IAQYHMDHSA-N
MW276.29 g/mol
LogP1.85
Rot. Bonds5

About trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid

trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 40513856) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid
PubChem CID40513856
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nametrans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)CC[C@@H]1C(=O)CC[C@@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C15H16O5/c16-12-8-9-15(14(19)20,10-4-2-1-3-5-10)11(12)6-7-13(17)18/h1-5,11H,6-9H2,(H,17,18)(H,19,20)/t11-,15-/m1/s1
InChIKeyIFPYQTYCIYUMRX-IAQYHMDHSA-N
XLogP1.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-methyl-3-oxo-N,1-diphenylcyclopentane-1-carboxamide
CID 7458218
2-(hydroxymethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 175258328
2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid
CID 67613086
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
CID 69423547
3-(1-phenylcyclobutyl)propanoic acid
CID 91807231
3-ethyl-1-phenylcyclobutane-1-carboxylic acid
CID 65000498
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
3-(2,2-diphenyl-3H-thiophen-3-yl)propanoic acid
CID 154289000
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944
2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid
CID 130317393
2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid
CID 68914356

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid (CID 40513856) is trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid is O=C(O)CC[C@@H]1C(=O)CC[C@@]1(C(=O)O)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is IFPYQTYCIYUMRX-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H16O5/c16-12-8-9-15(14(19)20,10-4-2-1-3-5-10)11(12)6-7-13(17)18/h1-5,11H,6-9H2,(H,17,18)(H,19,20)/t11-,15-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-carboxyethyl)-3-oxo-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 40513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).