ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate

C21H26O6 — CID 134963299

IUPACethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESC=C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C21H26O6/c1-5-26-19(23)14(3)18(15-9-11-16(25-4)12-10-15)21(20(24)27-6-2)13-7-8-17(21)22/h9-12,18H,3,5-8,13H2,1-2,4H3/t18-,21-/m0/s1
InChIKeyUYJFANWBFSJSTP-RXVVDRJESA-N
MW374.43 g/mol
LogP3.20
Rot. Bonds8

About ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate

ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134963299) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134963299
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Nameethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESC=C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C21H26O6/c1-5-26-19(23)14(3)18(15-9-11-16(25-4)12-10-15)21(20(24)27-6-2)13-7-8-17(21)22/h9-12,18H,3,5-8,13H2,1-2,4H3/t18-,21-/m0/s1
InChIKeyUYJFANWBFSJSTP-RXVVDRJESA-N
XLogP3.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
CID 51033325
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 72793486
ethyl 2-[(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 101472446
ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448114
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 102143690
1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
CID 67211001
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 134963299) is ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate is C=C(C(=O)OCC)[C@@H](c1ccc(OC)cc1)[C@]1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is UYJFANWBFSJSTP-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26O6/c1-5-26-19(23)14(3)18(15-9-11-16(25-4)12-10-15)21(20(24)27-6-2)13-7-8-17(21)22/h9-12,18H,3,5-8,13H2,1-2,4H3/t18-,21-/m0/s1.
What are the key properties of ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134963299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).