[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H30N2O6 — CID 7725335

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)CC2=O)c(OC)c1
InChIInChI=1S/C22H30N2O6/c1-14-6-4-5-7-17(14)23-20(25)13-30-22(27)15-10-21(26)24(12-15)18-9-8-16(28-2)11-19(18)29-3/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3,(H,23,25)/t14-,15+,17+/m0/s1
InChIKeyVZXCLEGNPQLSDG-ZMSDIMECSA-N
MW418.49 g/mol
LogP2.29
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7725335) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7725335
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)CC2=O)c(OC)c1
InChIInChI=1S/C22H30N2O6/c1-14-6-4-5-7-17(14)23-20(25)13-30-22(27)15-10-21(26)24(12-15)18-9-8-16(28-2)11-19(18)29-3/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3,(H,23,25)/t14-,15+,17+/m0/s1
InChIKeyVZXCLEGNPQLSDG-ZMSDIMECSA-N
XLogP2.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544674
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725312
[2-(2-methylpropylamino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725322
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725346
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634453
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5135903
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949488
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543266
(4S)-1-(2,4-dimethoxyphenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351509

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7725335) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)CC2=O)c(OC)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VZXCLEGNPQLSDG-ZMSDIMECSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-14-6-4-5-7-17(14)23-20(25)13-30-22(27)15-10-21(26)24(12-15)18-9-8-16(28-2)11-19(18)29-3/h8-9,11,14-15,17H,4-7,10,12-13H2,1-3H3,(H,23,25)/t14-,15+,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7725335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).