ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate

C18H22O4 — CID 10804320

IUPACethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C(C)=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)12-15(13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyMBEOMANOSBCKKT-MAUKXSAKSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds6

About ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate

ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate (PubChem CID 10804320) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
PubChem CID10804320
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C(C)=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)12-15(13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyMBEOMANOSBCKKT-MAUKXSAKSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 2-oxo-1-(2-phenylselanylprop-2-enyl)cyclopentane-1-carboxylate
CID 10617904
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
ethyl 1-(3-azido-2-phenylselanylpropyl)-2-oxocyclopentane-1-carboxylate
CID 14963536
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate (CID 10804320) is ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate is CCOC(=O)[C@@]1(C[C@@H](C(C)=O)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate?
The InChIKey is MBEOMANOSBCKKT-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)12-15(13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate?
ethyl (1R)-2-oxo-1-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.05, 6 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-[(2R)-3-oxo-2-phenylbutyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 10804320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).