benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate

C15H22N2O3 — CID 96554940

IUPACbenzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1CCO
InChIInChI=1S/C15H22N2O3/c1-13-11-17(8-7-16(13)9-10-18)15(19)20-12-14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3/t13-/m1/s1
InChIKeyYBYSKCUWEPEPTN-CYBMUJFWSA-N
MW278.35 g/mol
LogP1.32
Rot. Bonds4

About benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate

benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate (PubChem CID 96554940) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
PubChem CID96554940
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namebenzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1CCO
InChIInChI=1S/C15H22N2O3/c1-13-11-17(8-7-16(13)9-10-18)15(19)20-12-14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3/t13-/m1/s1
InChIKeyYBYSKCUWEPEPTN-CYBMUJFWSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
CID 165137858
benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 165136496
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
CID 118162425
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate (CID 96554940) is benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1CCO.
What is the InChIKey of benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is YBYSKCUWEPEPTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-13-11-17(8-7-16(13)9-10-18)15(19)20-12-14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3/t13-/m1/s1.
What are the key properties of benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate?
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 96554940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).