ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate

C14H29N2O4+ — CID 8741545

IUPACethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O4/c1-5-19-13(18)16-8-6-15(7-9-16)10-12(17)11-20-14(2,3)4/h12,17H,5-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyYVFDPUYRWQOXNZ-LBPRGKRZSA-O
MW289.40 g/mol
LogP-0.48
Rot. Bonds5

About ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate (PubChem CID 8741545) has the molecular formula C14H29N2O4+ and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate
PubChem CID8741545
Molecular FormulaC14H29N2O4+
Molecular Weight289.40 g/mol
Exact Mass289.21
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O4/c1-5-19-13(18)16-8-6-15(7-9-16)10-12(17)11-20-14(2,3)4/h12,17H,5-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyYVFDPUYRWQOXNZ-LBPRGKRZSA-O
XLogP-0.48
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate (CID 8741545) is ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate?
The InChIKey is YVFDPUYRWQOXNZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H28N2O4/c1-5-19-13(18)16-8-6-15(7-9-16)10-12(17)11-20-14(2,3)4/h12,17H,5-11H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8741545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).