2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide

C19H25NO5 — CID 91770717

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO5/c1-13(2)5-8-23-16-6-7-22-11-15(16)20-19(21)10-14-3-4-17-18(9-14)25-12-24-17/h3-5,9,15-16H,6-8,10-12H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyGTDKONXNGDKXSM-CVEARBPZSA-N
MW347.41 g/mol
LogP2.21
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide (PubChem CID 91770717) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
PubChem CID91770717
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO5/c1-13(2)5-8-23-16-6-7-22-11-15(16)20-19(21)10-14-3-4-17-18(9-14)25-12-24-17/h3-5,9,15-16H,6-8,10-12H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyGTDKONXNGDKXSM-CVEARBPZSA-N
XLogP2.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91793058
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 91795862
2-imidazol-1-yl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133266485
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-2-(3,4-dimethylphenyl)acetamide
CID 91775491
2-(1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70722564
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
2-(1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-ylmethoxy)oxan-4-yl]acetamide
CID 156609865
6-fluoro-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 133267535
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide (CID 91770717) is 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide?
The InChIKey is GTDKONXNGDKXSM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(2)5-8-23-16-6-7-22-11-15(16)20-19(21)10-14-3-4-17-18(9-14)25-12-24-17/h3-5,9,15-16H,6-8,10-12H2,1-2H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide has a molecular weight of 347.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 91770717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).