tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate

C20H27NO6 — CID 168990069

IUPACtert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-13(19(24)14-9-10-15-16(11-14)26-12-25-15)21(5)17(22)7-6-8-18(23)27-20(2,3)4/h9-11,13H,6-8,12H2,1-5H3
InChIKeyKOHVXKIGNDNIIN-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate

tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate (PubChem CID 168990069) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
PubChem CID168990069
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nametert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-13(19(24)14-9-10-15-16(11-14)26-12-25-15)21(5)17(22)7-6-8-18(23)27-20(2,3)4/h9-11,13H,6-8,12H2,1-5H3
InChIKeyKOHVXKIGNDNIIN-UHFFFAOYSA-N
XLogP2.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
CID 166468350
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyl-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetamide
CID 168990023
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503
CID 174080937
CID 174080937
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate (CID 168990069) is tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate?
The InChIKey is KOHVXKIGNDNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-13(19(24)14-9-10-15-16(11-14)26-12-25-15)21(5)17(22)7-6-8-18(23)27-20(2,3)4/h9-11,13H,6-8,12H2,1-5H3.
What are the key properties of tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate?
tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate has a molecular weight of 377.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate is sourced from PubChem (CID 168990069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).