ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C17H31N3O5 — CID 70793923

IUPACethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC)CC1
InChIInChI=1S/C17H31N3O5/c1-6-24-16(23)20-11-9-19(10-12-20)15(22)13(18-5)7-8-14(21)25-17(2,3)4/h13,18H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyDASPEELZINCNQU-ZDUSSCGKSA-N
MW357.45 g/mol
LogP1.00
Rot. Bonds6

About ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 70793923) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID70793923
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nameethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC)CC1
InChIInChI=1S/C17H31N3O5/c1-6-24-16(23)20-11-9-19(10-12-20)15(22)13(18-5)7-8-14(21)25-17(2,3)4/h13,18H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyDASPEELZINCNQU-ZDUSSCGKSA-N
XLogP1.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
ethyl 4-[(2S)-2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462287
ethyl 4-[2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462290
ethyl 4-[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-ethylpiperazine-1-carboxylate
CID 66651561
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68599543
ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464551
ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 66854793
4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 70793923) is ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is DASPEELZINCNQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-6-24-16(23)20-11-9-19(10-12-20)15(22)13(18-5)7-8-14(21)25-17(2,3)4/h13,18H,6-12H2,1-5H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 70793923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).