cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid

C13H14O3 — CID 24722291

IUPACcis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O3/c14-12(9-4-2-1-3-5-9)10-6-7-11(8-10)13(15)16/h1-5,10-11H,6-8H2,(H,15,16)/t10-,11+/m0/s1
InChIKeyBXPBLRRKIQAMIP-WDEREUQCSA-N
MW218.25 g/mol
LogP2.37
Rot. Bonds3

About cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid

cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid (PubChem CID 24722291) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid
PubChem CID24722291
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namecis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O3/c14-12(9-4-2-1-3-5-9)10-6-7-11(8-10)13(15)16/h1-5,10-11H,6-8H2,(H,15,16)/t10-,11+/m0/s1
InChIKeyBXPBLRRKIQAMIP-WDEREUQCSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid (CID 24722291) is cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](C(=O)c2ccccc2)C1.
What is the InChIKey of cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid?
The InChIKey is BXPBLRRKIQAMIP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(9-4-2-1-3-5-9)10-6-7-11(8-10)13(15)16/h1-5,10-11H,6-8H2,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-benzoylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 24722291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).