ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate

C28H27O4P — CID 102240826

IUPACethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1=O
InChIInChI=1S/C28H27O4P/c1-2-32-27(31)28(20-12-19-25(28)29)26(30)21-33(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/t28-/m1/s1
InChIKeyRGDNQMUSZJJRCR-MUUNZHRXSA-N
MW458.49 g/mol
LogP3.65
Rot. Bonds7

About ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate

ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate (PubChem CID 102240826) has the molecular formula C28H27O4P and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
PubChem CID102240826
Molecular FormulaC28H27O4P
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Nameethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1=O
InChIInChI=1S/C28H27O4P/c1-2-32-27(31)28(20-12-19-25(28)29)26(30)21-33(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/t28-/m1/s1
InChIKeyRGDNQMUSZJJRCR-MUUNZHRXSA-N
XLogP3.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate
CID 10826734
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
CID 10804320
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
ethyl 2-methylidene-1-(naphthalene-1-carbonyl)cyclopentane-1-carboxylate
CID 135055696
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate (CID 102240826) is ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate is CCOC(=O)[C@]1(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate?
The InChIKey is RGDNQMUSZJJRCR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27O4P/c1-2-32-27(31)28(20-12-19-25(28)29)26(30)21-33(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h3-11,13-18,21H,2,12,19-20H2,1H3/t28-/m1/s1.
What are the key properties of ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate?
ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-oxo-1-[2-(triphenyl-λ5-phosphanylidene)acetyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 102240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).