ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate

C21H31ClN4O4 — CID 30724585

IUPACethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC(C)C)CC1
InChIInChI=1S/C21H31ClN4O4/c1-5-30-20(28)18(16-6-8-17(22)9-7-16)26-12-10-25(11-13-26)15(4)19(27)24-21(29)23-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H2,23,24,27,29)/t15-,18+/m1/s1
InChIKeyLFSBAKJEWUQLLR-QAPCUYQASA-N
MW438.96 g/mol
LogP2.18
Rot. Bonds7

About ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate

ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate (PubChem CID 30724585) has the molecular formula C21H31ClN4O4 and a molecular weight of 438.96 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate
PubChem CID30724585
Molecular FormulaC21H31ClN4O4
Molecular Weight438.96 g/mol
Exact Mass438.20
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC(C)C)CC1
InChIInChI=1S/C21H31ClN4O4/c1-5-30-20(28)18(16-6-8-17(22)9-7-16)26-12-10-25(11-13-26)15(4)19(27)24-21(29)23-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H2,23,24,27,29)/t15-,18+/m1/s1
InChIKeyLFSBAKJEWUQLLR-QAPCUYQASA-N
XLogP2.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
CID 30723646
ethyl (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
CID 30723639
ethyl 2-(4-chlorophenyl)-2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
CID 42939526
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9430472
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
CID 32520506
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 46744278
(2S)-N-carbamoyl-2-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 95187272
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9493597

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate (CID 30724585) is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate is CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC(C)C)CC1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate?
The InChIKey is LFSBAKJEWUQLLR-QAPCUYQASA-N. The full InChI is InChI=1S/C21H31ClN4O4/c1-5-30-20(28)18(16-6-8-17(22)9-7-16)26-12-10-25(11-13-26)15(4)19(27)24-21(29)23-14(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H2,23,24,27,29)/t15-,18+/m1/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate?
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate has a molecular weight of 438.96 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 30724585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).