2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

C17H21NO6 — CID 168990157

IUPAC2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCOC1CC1
InChIInChI=1S/C17H21NO6/c1-11(18(2)17(20)22-8-7-21-13-4-5-13)16(19)12-3-6-14-15(9-12)24-10-23-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3
InChIKeyRGMMCIXVKDYHFB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.23
Rot. Bonds7

About 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 168990157) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID168990157
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCOC1CC1
InChIInChI=1S/C17H21NO6/c1-11(18(2)17(20)22-8-7-21-13-4-5-13)16(19)12-3-6-14-15(9-12)24-10-23-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3
InChIKeyRGMMCIXVKDYHFB-UHFFFAOYSA-N
XLogP2.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 168989777
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 177118516
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 168990157) is 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCOC1CC1.
What is the InChIKey of 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is RGMMCIXVKDYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11(18(2)17(20)22-8-7-21-13-4-5-13)16(19)12-3-6-14-15(9-12)24-10-23-14/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3.
What are the key properties of 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 335.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168990157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).