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

C20H33N3O5 — CID 11927801

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC1=O
InChIInChI=1S/C20H33N3O5/c1-12-7-6-8-15(13(12)2)23-10-14(9-17(23)25)18(26)28-11-16(24)21-19(27)22-20(3,4)5/h12-15H,6-11H2,1-5H3,(H2,21,22,24,27)/t12-,13-,14-,15+/m1/s1
InChIKeyXUBUJZOUTZWMOB-TUVASFSCSA-N
MW395.50 g/mol
LogP1.83
Rot. Bonds4

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11927801) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11927801
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC1=O
InChIInChI=1S/C20H33N3O5/c1-12-7-6-8-15(13(12)2)23-10-14(9-17(23)25)18(26)28-11-16(24)21-19(27)22-20(3,4)5/h12-15H,6-11H2,1-5H3,(H2,21,22,24,27)/t12-,13-,14-,15+/m1/s1
InChIKeyXUBUJZOUTZWMOB-TUVASFSCSA-N
XLogP1.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927751
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928812
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928778
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929842
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927762

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11927801) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC1=O.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XUBUJZOUTZWMOB-TUVASFSCSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-12-7-6-8-15(13(12)2)23-10-14(9-17(23)25)18(26)28-11-16(24)21-19(27)22-20(3,4)5/h12-15H,6-11H2,1-5H3,(H2,21,22,24,27)/t12-,13-,14-,15+/m1/s1.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11927801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).