tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate

C20H28N2O5 — CID 31339965

IUPACtert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-9-7-15(8-10-22)18(23)21(4)12-14-5-6-16-17(11-14)26-13-25-16/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyAXCDBUVAAYBVSG-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 31339965) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
PubChem CID31339965
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-9-7-15(8-10-22)18(23)21(4)12-14-5-6-16-17(11-14)26-13-25-16/h5-6,11,15H,7-10,12-13H2,1-4H3
InChIKeyAXCDBUVAAYBVSG-UHFFFAOYSA-N
XLogP3.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
N-(1,3-benzodioxol-5-ylmethyl)-N-tert-butylcyclopropanecarboxamide
CID 42723822
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 38792182
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate (CID 31339965) is tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate is CN(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is AXCDBUVAAYBVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-9-7-15(8-10-22)18(23)21(4)12-14-5-6-16-17(11-14)26-13-25-16/h5-6,11,15H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 31339965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).