methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate

C16H24N2O3 — CID 21336859

IUPACmethyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCC1CN(Cc2ccccc2)C(CO)CN1C(=O)OC
InChIInChI=1S/C16H24N2O3/c1-3-14-10-17(9-13-7-5-4-6-8-13)15(12-19)11-18(14)16(20)21-2/h4-8,14-15,19H,3,9-12H2,1-2H3
InChIKeyYXXZCQREKIRDRG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate

methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 21336859) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID21336859
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCC1CN(Cc2ccccc2)C(CO)CN1C(=O)OC
InChIInChI=1S/C16H24N2O3/c1-3-14-10-17(9-13-7-5-4-6-8-13)15(12-19)11-18(14)16(20)21-2/h4-8,14-15,19H,3,9-12H2,1-2H3
InChIKeyYXXZCQREKIRDRG-UHFFFAOYSA-N
XLogP1.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
CID 171735293
tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate
CID 174022929
[(2R,5R)-4-benzyl-5-ethylmorpholin-2-yl]methanol
CID 146573821
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 176819673
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate (CID 21336859) is methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate is CCC1CN(Cc2ccccc2)C(CO)CN1C(=O)OC.
What is the InChIKey of methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is YXXZCQREKIRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-14-10-17(9-13-7-5-4-6-8-13)15(12-19)11-18(14)16(20)21-2/h4-8,14-15,19H,3,9-12H2,1-2H3.
What are the key properties of methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate?
methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 21336859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).