ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C21H34N3O3+ — CID 8931990

IUPACethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-5-27-21(26)24-12-10-23(11-13-24)15-20(25)22-17(4)19-8-6-18(7-9-19)14-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyJFFINQDCPLTBGN-KRWDZBQOSA-O
MW376.52 g/mol
LogP1.42
Rot. Bonds7

About ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8931990) has the molecular formula C21H34N3O3+ and a molecular weight of 376.52 g/mol. Its IUPAC name is ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8931990
Molecular FormulaC21H34N3O3+
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Nameethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-5-27-21(26)24-12-10-23(11-13-24)15-20(25)22-17(4)19-8-6-18(7-9-19)14-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyJFFINQDCPLTBGN-KRWDZBQOSA-O
XLogP1.42
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8592298
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
2-ethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 60636134
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 9276356
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
methyl 1-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754516
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
2-diethoxyphosphoryl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 58701778
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8931990) is ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is JFFINQDCPLTBGN-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H33N3O3/c1-5-27-21(26)24-12-10-23(11-13-24)15-20(25)22-17(4)19-8-6-18(7-9-19)14-16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8931990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).