(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol

C14H19NO5 — CID 77096937

IUPAC(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol
SMILESCOc1cc2c(cc1CN(C)[C@H]1COC[C@@H]1O)OCO2
InChIInChI=1S/C14H19NO5/c1-15(10-6-18-7-11(10)16)5-9-3-13-14(20-8-19-13)4-12(9)17-2/h3-4,10-11,16H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyROTNBEUMBFNQAG-QWRGUYRKSA-N
MW281.31 g/mol
LogP0.62
Rot. Bonds4

About (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol

(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol (PubChem CID 77096937) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol
PubChem CID77096937
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol
SMILESCOc1cc2c(cc1CN(C)[C@H]1COC[C@@H]1O)OCO2
InChIInChI=1S/C14H19NO5/c1-15(10-6-18-7-11(10)16)5-9-3-13-14(20-8-19-13)4-12(9)17-2/h3-4,10-11,16H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyROTNBEUMBFNQAG-QWRGUYRKSA-N
XLogP0.62
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol with MolForge

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Related Compounds

2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 166432113
2-[2-[[[(3S,4R)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-pyrimidin-2-ylphenoxy]acetic acid
CID 74242739
(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
CID 95122713
(3S,4R)-4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolan-3-ol
CID 126809236
(3S)-4-[2,2-dimethylpropyl(methyl)amino]oxolan-3-ol
CID 126988278
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636476
(3S,4R)-4-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]oxolan-3-ol
CID 126803990
(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
CID 99961717
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol (CID 77096937) is (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol is COc1cc2c(cc1CN(C)[C@H]1COC[C@@H]1O)OCO2.
What is the InChIKey of (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol?
The InChIKey is ROTNBEUMBFNQAG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19NO5/c1-15(10-6-18-7-11(10)16)5-9-3-13-14(20-8-19-13)4-12(9)17-2/h3-4,10-11,16H,5-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol?
(3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol has a molecular weight of 281.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-methylamino]oxolan-3-ol is sourced from PubChem (CID 77096937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).