ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C17H24F2N3O3+ — CID 8544178

IUPACethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-21(7-9-22)11-16(23)20-12(2)14-5-4-13(18)10-15(14)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyWUMXDSGSQOVKGQ-LBPRGKRZSA-O
MW356.39 g/mol
LogP0.50
Rot. Bonds5

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

ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8544178) has the molecular formula C17H24F2N3O3+ and a molecular weight of 356.39 g/mol. Its IUPAC name is ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8544178
Molecular FormulaC17H24F2N3O3+
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-21(7-9-22)11-16(23)20-12(2)14-5-4-13(18)10-15(14)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyWUMXDSGSQOVKGQ-LBPRGKRZSA-O
XLogP0.50
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582830
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592392
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931990
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8544178) is ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)N[C@@H](C)c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is WUMXDSGSQOVKGQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H23F2N3O3/c1-3-25-17(24)22-8-6-21(7-9-22)11-16(23)20-12(2)14-5-4-13(18)10-15(14)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 0.50, 5 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-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8544178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).