3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide

C15H15NO5 — CID 100660563

IUPAC3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc2c(c1)OCO2)NC[C@]1(O)CCOC1
InChIInChI=1S/C15H15NO5/c17-14(16-8-15(18)5-6-19-9-15)4-2-11-1-3-12-13(7-11)21-10-20-12/h1,3,7,18H,5-6,8-10H2,(H,16,17)/t15-/m1/s1
InChIKeyARUPNMRFWXYVOS-OAHLLOKOSA-N
MW289.29 g/mol
LogP0.03
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide

3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide (PubChem CID 100660563) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide
PubChem CID100660563
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc2c(c1)OCO2)NC[C@]1(O)CCOC1
InChIInChI=1S/C15H15NO5/c17-14(16-8-15(18)5-6-19-9-15)4-2-11-1-3-12-13(7-11)21-10-20-12/h1,3,7,18H,5-6,8-10H2,(H,16,17)/t15-/m1/s1
InChIKeyARUPNMRFWXYVOS-OAHLLOKOSA-N
XLogP0.03
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113338032
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103849795
3-(1,3-benzodioxol-5-yl)-N-[[3-(methoxymethyl)phenyl]methyl]prop-2-ynamide
CID 122144634
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 113337956
1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
2,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113337991
3-(1,3-benzodioxol-5-yl)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]prop-2-ynamide
CID 71969307

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide (CID 100660563) is 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide is O=C(C#Cc1ccc2c(c1)OCO2)NC[C@]1(O)CCOC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide?
The InChIKey is ARUPNMRFWXYVOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15NO5/c17-14(16-8-15(18)5-6-19-9-15)4-2-11-1-3-12-13(7-11)21-10-20-12/h1,3,7,18H,5-6,8-10H2,(H,16,17)/t15-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide?
3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide has a molecular weight of 289.29 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 100660563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).