tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate

C17H24N2O5 — CID 59325181

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(20)19-7-6-18-12(9-19)10-21-13-4-5-14-15(8-13)23-11-22-14/h4-5,8,12,18H,6-7,9-11H2,1-3H3
InChIKeyRMQKYIALPLDZKI-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate (PubChem CID 59325181) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
PubChem CID59325181
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(20)19-7-6-18-12(9-19)10-21-13-4-5-14-15(8-13)23-11-22-14/h4-5,8,12,18H,6-7,9-11H2,1-3H3
InChIKeyRMQKYIALPLDZKI-UHFFFAOYSA-N
XLogP2.00
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
CID 69263616
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
CID 95207006
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl (3S)-3-[(4-methylsulfonylphenyl)methoxymethyl]piperazine-1-carboxylate
CID 59324865
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 145220858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate (CID 59325181) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate?
The InChIKey is RMQKYIALPLDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(20)19-7-6-18-12(9-19)10-21-13-4-5-14-15(8-13)23-11-22-14/h4-5,8,12,18H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 59325181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).