ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate

C19H31N2O4+ — CID 6975006

IUPACethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@@H](O)COc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C19H30N2O4/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4/h10-11,17,22H,5-9,12-13H2,1-4H3/p+1/t17-/m1/s1
InChIKeyOBLWGWFEQVVMQU-QGZVFWFLSA-O
MW351.47 g/mol
LogP0.71
Rot. Bonds6

About ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate (PubChem CID 6975006) has the molecular formula C19H31N2O4+ and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
PubChem CID6975006
Molecular FormulaC19H31N2O4+
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Nameethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@@H](O)COc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C19H30N2O4/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4/h10-11,17,22H,5-9,12-13H2,1-4H3/p+1/t17-/m1/s1
InChIKeyOBLWGWFEQVVMQU-QGZVFWFLSA-O
XLogP0.71
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
CID 7176533
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
2-hydroxy-2-oxoacetate;1-morpholin-4-ium-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 44891601
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 6960334
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate (CID 6975006) is ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@@H](O)COc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate?
The InChIKey is OBLWGWFEQVVMQU-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H30N2O4/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4/h10-11,17,22H,5-9,12-13H2,1-4H3/p+1/t17-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6975006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).