5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid

C17H23NO6 — CID 166468658

IUPAC5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCCCC(=O)O
InChIInChI=1S/C17H23NO6/c1-12(9-13-6-7-14-15(10-13)24-11-23-14)18(2)17(21)22-8-4-3-5-16(19)20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyGDTNDRKIAWZGNV-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.67
Rot. Bonds8

About 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid

5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid (PubChem CID 166468658) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
PubChem CID166468658
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCCCC(=O)O
InChIInChI=1S/C17H23NO6/c1-12(9-13-6-7-14-15(10-13)24-11-23-14)18(2)17(21)22-8-4-3-5-16(19)20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyGDTNDRKIAWZGNV-UHFFFAOYSA-N
XLogP2.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 167310060
oxolan-3-yl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468674
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
CID 168989614

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid (CID 166468658) is 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)OCCCCC(=O)O.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid?
The InChIKey is GDTNDRKIAWZGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-12(9-13-6-7-14-15(10-13)24-11-23-14)18(2)17(21)22-8-4-3-5-16(19)20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid?
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid is sourced from PubChem (CID 166468658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).