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

C22H28N2O5 — CID 11928778

IUPAC(2-benzamido-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)NC(=O)c3ccccc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C22H28N2O5/c1-14-7-6-10-18(15(14)2)24-12-17(11-20(24)26)22(28)29-13-19(25)23-21(27)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,23,25,27)/t14-,15+,17+,18+/m0/s1
InChIKeyKRLCOBUWSKQQMD-BURFUSLBSA-N
MW400.48 g/mol
LogP2.16
Rot. Bonds5

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

(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11928778) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11928778
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(2-benzamido-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)NC(=O)c3ccccc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C22H28N2O5/c1-14-7-6-10-18(15(14)2)24-12-17(11-20(24)26)22(28)29-13-19(25)23-21(27)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,23,25,27)/t14-,15+,17+,18+/m0/s1
InChIKeyKRLCOBUWSKQQMD-BURFUSLBSA-N
XLogP2.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929803
[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
[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
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927751
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927801
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929815
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11928778) is (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-benzamido-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)NC(=O)c3ccccc3)CC2=O)CCC[C@@H]1C.
What is the InChIKey of (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KRLCOBUWSKQQMD-BURFUSLBSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-7-6-10-18(15(14)2)24-12-17(11-20(24)26)22(28)29-13-19(25)23-21(27)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,23,25,27)/t14-,15+,17+,18+/m0/s1.
What are the key properties of (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).