benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate

C20H30N2O2 — CID 129292915

IUPACbenzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+/m1/s1
InChIKeyMRHVIUJTHIRMLY-MJGOQNOKSA-N
MW330.47 g/mol
LogP3.77
Rot. Bonds4

About benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate

benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 129292915) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID129292915
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Namebenzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O2/c1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+/m1/s1
InChIKeyMRHVIUJTHIRMLY-MJGOQNOKSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(1S,3R)-3-methylcyclohexanecarbonyl]piperazine-1-carboxylate;benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 159577119
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate (CID 129292915) is benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate is C[C@@H]1CCC[C@H](CN2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is MRHVIUJTHIRMLY-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-17-6-5-9-19(14-17)15-21-10-12-22(13-11-21)20(23)24-16-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/t17-,19+/m1/s1.
What are the key properties of benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129292915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).