6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid

C20H27NO8 — CID 168989348

IUPAC6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
SMILESCCN(C(=O)OCOC(=O)CCCCC(=O)O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO8/c1-3-21(14(2)10-15-8-9-16-17(11-15)27-12-26-16)20(25)29-13-28-19(24)7-5-4-6-18(22)23/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H,22,23)
InChIKeyZWYRHWDUBXRAHJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.95
Rot. Bonds11

About 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid

6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid (PubChem CID 168989348) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
PubChem CID168989348
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
SMILESCCN(C(=O)OCOC(=O)CCCCC(=O)O)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO8/c1-3-21(14(2)10-15-8-9-16-17(11-15)27-12-26-16)20(25)29-13-28-19(24)7-5-4-6-18(22)23/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H,22,23)
InChIKeyZWYRHWDUBXRAHJ-UHFFFAOYSA-N
XLogP2.95
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
CID 168989614
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
CID 168989444
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
CID 168989339
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid (CID 168989348) is 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid is CCN(C(=O)OCOC(=O)CCCCC(=O)O)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid?
The InChIKey is ZWYRHWDUBXRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8/c1-3-21(14(2)10-15-8-9-16-17(11-15)27-12-26-16)20(25)29-13-28-19(24)7-5-4-6-18(22)23/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid?
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 168989348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).