[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C22H29NO5 — CID 11928846

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2)cc1
InChIInChI=1S/C22H29NO5/c1-14-5-4-6-19(15(14)2)23-12-17(11-21(23)25)22(26)28-13-20(24)16-7-9-18(27-3)10-8-16/h7-10,14-15,17,19H,4-6,11-13H2,1-3H3/t14-,15-,17-,19+/m1/s1
InChIKeyWYERHGKVPSBZRW-LFEHRJTNSA-N
MW387.48 g/mol
LogP3.09
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11928846) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11928846
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2)cc1
InChIInChI=1S/C22H29NO5/c1-14-5-4-6-19(15(14)2)23-12-17(11-21(23)25)22(26)28-13-20(24)16-7-9-18(27-3)10-8-16/h7-10,14-15,17,19H,4-6,11-13H2,1-3H3/t14-,15-,17-,19+/m1/s1
InChIKeyWYERHGKVPSBZRW-LFEHRJTNSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928847
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928876
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927469
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927843
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928778
[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929803
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11928846) is [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WYERHGKVPSBZRW-LFEHRJTNSA-N. The full InChI is InChI=1S/C22H29NO5/c1-14-5-4-6-19(15(14)2)23-12-17(11-21(23)25)22(26)28-13-20(24)16-7-9-18(27-3)10-8-16/h7-10,14-15,17,19H,4-6,11-13H2,1-3H3/t14-,15-,17-,19+/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).