[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate

C17H21NO8 — CID 168990047

IUPAC[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO8/c1-11(16(20)12-4-5-13-14(8-12)24-9-23-13)18(2)17(21)26-10-25-15(19)6-7-22-3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyPCDQTTCQLAWHBX-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.59
Rot. Bonds8

About [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate

[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate (PubChem CID 168990047) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate.

Molecular Properties

Compound Name[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
PubChem CID168990047
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCOC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO8/c1-11(16(20)12-4-5-13-14(8-12)24-9-23-13)18(2)17(21)26-10-25-15(19)6-7-22-3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyPCDQTTCQLAWHBX-UHFFFAOYSA-N
XLogP1.59
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
(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
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
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
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494

Frequently Asked Questions

What is the IUPAC name of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate?
The IUPAC name of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate (CID 168990047) is [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate.
What is the SMILES notation for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate?
The canonical SMILES for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate is COCCC(=O)OCOC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate?
The InChIKey is PCDQTTCQLAWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO8/c1-11(16(20)12-4-5-13-14(8-12)24-9-23-13)18(2)17(21)26-10-25-15(19)6-7-22-3/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate?
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate has a molecular weight of 367.35 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate is sourced from PubChem (CID 168990047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).