ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate

C24H33NO5 — CID 10047479

IUPACethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate
SMILESCCOC(=O)OC(=O)C[C@@H]1C[C@H](C)C[C@H](C[C@@H]2CCC(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C24H33NO5/c1-3-29-24(28)30-23(27)15-20-12-17(2)11-19(13-20)14-21-9-10-22(26)25(21)16-18-7-5-4-6-8-18/h4-8,17,19-21H,3,9-16H2,1-2H3/t17-,19+,20-,21+/m1/s1
InChIKeyPRKJZASBBTWKHB-PMXSJFBMSA-N
MW415.53 g/mol
LogP4.71
Rot. Bonds7

About ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate

ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate (PubChem CID 10047479) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate.

Molecular Properties

Compound Nameethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate
PubChem CID10047479
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nameethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate
SMILESCCOC(=O)OC(=O)C[C@@H]1C[C@H](C)C[C@H](C[C@@H]2CCC(=O)N2Cc2ccccc2)C1
InChIInChI=1S/C24H33NO5/c1-3-29-24(28)30-23(27)15-20-12-17(2)11-19(13-20)14-21-9-10-22(26)25(21)16-18-7-5-4-6-8-18/h4-8,17,19-21H,3,9-16H2,1-2H3/t17-,19+,20-,21+/m1/s1
InChIKeyPRKJZASBBTWKHB-PMXSJFBMSA-N
XLogP4.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639
2-[3-[(1-benzyl-5-oxopyrrolidin-2-yl)methyl]-5-[(1-methylimidazol-4-yl)methyl]cyclohexyl]acetamide
CID 19834192
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
CID 10409722
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
ethyl 4-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110426669
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate?
The IUPAC name of ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate (CID 10047479) is ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate.
What is the SMILES notation for ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate?
The canonical SMILES for ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate is CCOC(=O)OC(=O)C[C@@H]1C[C@H](C)C[C@H](C[C@@H]2CCC(=O)N2Cc2ccccc2)C1.
What is the InChIKey of ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate?
The InChIKey is PRKJZASBBTWKHB-PMXSJFBMSA-N. The full InChI is InChI=1S/C24H33NO5/c1-3-29-24(28)30-23(27)15-20-12-17(2)11-19(13-20)14-21-9-10-22(26)25(21)16-18-7-5-4-6-8-18/h4-8,17,19-21H,3,9-16H2,1-2H3/t17-,19+,20-,21+/m1/s1.
What are the key properties of ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate?
ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate has a molecular weight of 415.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-[(1R,3S,5R)-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-5-methylcyclohexyl]acetate is sourced from PubChem (CID 10047479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).