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

C21H33N3O5 — CID 11929057

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)N3CCC(C(N)=O)CC3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C21H33N3O5/c1-13-4-3-5-17(14(13)2)24-11-16(10-18(24)25)21(28)29-12-19(26)23-8-6-15(7-9-23)20(22)27/h13-17H,3-12H2,1-2H3,(H2,22,27)/t13-,14+,16+,17+/m0/s1
InChIKeyYMECLIPUNZQVLU-XOSAIJSUSA-N
MW407.51 g/mol
LogP0.93
Rot. Bonds5

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

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11929057) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11929057
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)N3CCC(C(N)=O)CC3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C21H33N3O5/c1-13-4-3-5-17(14(13)2)24-11-16(10-18(24)25)21(28)29-12-19(26)23-8-6-15(7-9-23)20(22)27/h13-17H,3-12H2,1-2H3,(H2,22,27)/t13-,14+,16+,17+/m0/s1
InChIKeyYMECLIPUNZQVLU-XOSAIJSUSA-N
XLogP0.93
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11929057) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)N3CCC(C(N)=O)CC3)CC2=O)CCC[C@@H]1C.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YMECLIPUNZQVLU-XOSAIJSUSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-13-4-3-5-17(14(13)2)24-11-16(10-18(24)25)21(28)29-12-19(26)23-8-6-15(7-9-23)20(22)27/h13-17H,3-12H2,1-2H3,(H2,22,27)/t13-,14+,16+,17+/m0/s1.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11929057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).