N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide

C14H17NO6 — CID 154567269

IUPACN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO6/c16-6-12-13(17)9(3-4-19-12)15-14(18)8-1-2-10-11(5-8)21-7-20-10/h1-2,5,9,12-13,16-17H,3-4,6-7H2,(H,15,18)/t9-,12+,13-/m0/s1
InChIKeyZJVJQHAEZGPGMZ-BIMULSAOSA-N
MW295.29 g/mol
LogP-0.34
Rot. Bonds3

About N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide

N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 154567269) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID154567269
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO6/c16-6-12-13(17)9(3-4-19-12)15-14(18)8-1-2-10-11(5-8)21-7-20-10/h1-2,5,9,12-13,16-17H,3-4,6-7H2,(H,15,18)/t9-,12+,13-/m0/s1
InChIKeyZJVJQHAEZGPGMZ-BIMULSAOSA-N
XLogP-0.34
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 97039811
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 154823440
5-chloro-2-fluoro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]benzamide
CID 154563568
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639022
4-[(2-fluorophenyl)methoxy]-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]benzamide
CID 146038093
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639934

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide (CID 154567269) is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZJVJQHAEZGPGMZ-BIMULSAOSA-N. The full InChI is InChI=1S/C14H17NO6/c16-6-12-13(17)9(3-4-19-12)15-14(18)8-1-2-10-11(5-8)21-7-20-10/h1-2,5,9,12-13,16-17H,3-4,6-7H2,(H,15,18)/t9-,12+,13-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 295.29 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 154567269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).