tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

C19H27N3O5 — CID 34196458

IUPACtert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-8-6-21(7-9-22)12-17(23)20-11-14-4-5-15-16(10-14)26-13-25-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,20,23)
InChIKeyKPMIUMAEQXBISU-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 34196458) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID34196458
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-8-6-21(7-9-22)12-17(23)20-11-14-4-5-15-16(10-14)26-13-25-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,20,23)
InChIKeyKPMIUMAEQXBISU-UHFFFAOYSA-N
XLogP1.58
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177056390
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960867
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 34196458) is tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KPMIUMAEQXBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-8-6-21(7-9-22)12-17(23)20-11-14-4-5-15-16(10-14)26-13-25-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 34196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).