N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

C13H15NO5 — CID 91771959

IUPACN-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H15NO5/c1-14(9-5-17-6-10(9)15)13(16)8-2-3-11-12(4-8)19-7-18-11/h2-4,9-10,15H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyMCEQITPESRUNQL-UWVGGRQHSA-N
MW265.26 g/mol
LogP0.25
Rot. Bonds2

About N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 91771959) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID91771959
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H15NO5/c1-14(9-5-17-6-10(9)15)13(16)8-2-3-11-12(4-8)19-7-18-11/h2-4,9-10,15H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyMCEQITPESRUNQL-UWVGGRQHSA-N
XLogP0.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 134706957
N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 91771959) is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)[C@H]1COC[C@@H]1O.
What is the InChIKey of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is MCEQITPESRUNQL-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(9-5-17-6-10(9)15)13(16)8-2-3-11-12(4-8)19-7-18-11/h2-4,9-10,15H,5-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 265.26 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91771959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).