4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one

C20H28ClN3O3 — CID 67278543

IUPAC4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one
SMILESCC[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)OC1=O
InChIInChI=1S/C20H28ClN3O3/c1-4-13-9-17(27-19(13)26)15(22)10-23-11-18(25)24(12-20(23,2)3)16-8-6-5-7-14(16)21/h5-8,13,15,17H,4,9-12,22H2,1-3H3/t13-,15?,17+/m1/s1
InChIKeyYGJPBSMADOTURM-OJKDSEEBSA-N
MW393.92 g/mol
LogP2.44
Rot. Bonds5

About 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one

4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one (PubChem CID 67278543) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one
PubChem CID67278543
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one
SMILESCC[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)OC1=O
InChIInChI=1S/C20H28ClN3O3/c1-4-13-9-17(27-19(13)26)15(22)10-23-11-18(25)24(12-20(23,2)3)16-8-6-5-7-14(16)21/h5-8,13,15,17H,4,9-12,22H2,1-3H3/t13-,15?,17+/m1/s1
InChIKeyYGJPBSMADOTURM-OJKDSEEBSA-N
XLogP2.44
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one with MolForge

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Related Compounds

4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
CID 66645727
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)hexanamide;(E)-but-2-enedioic acid
CID 73352002
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
CID 71660109
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide
CID 71660223
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide;(E)-but-2-enedioic acid
CID 73347390
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 73350488
(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69008414
(2R,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide
CID 66645744
3-(2-chlorophenyl)-5-(2-hydroxyethyl)-5-methyl-1,3-oxazolidin-2-one
CID 115064794
(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide
CID 71462970
(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
CID 71659968
1-(2-chlorophenyl)-3,3,5,5-tetramethylpiperazin-2-one
CID 117023841

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one (CID 67278543) is 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one is CC[C@@H]1C[C@@H](C(N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)OC1=O.
What is the InChIKey of 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one?
The InChIKey is YGJPBSMADOTURM-OJKDSEEBSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-4-13-9-17(27-19(13)26)15(22)10-23-11-18(25)24(12-20(23,2)3)16-8-6-5-7-14(16)21/h5-8,13,15,17H,4,9-12,22H2,1-3H3/t13-,15?,17+/m1/s1.
What are the key properties of 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one?
4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one has a molecular weight of 393.92 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethyl]-1-(2-chlorophenyl)-5,5-dimethylpiperazin-2-one is sourced from PubChem (CID 67278543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).