(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol

C17H25NO5 — CID 124737593

IUPAC(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
SMILESCN(Cc1ccc2c(c1)OCO2)C[C@H](O)COC[C@H]1CCCO1
InChIInChI=1S/C17H25NO5/c1-18(8-13-4-5-16-17(7-13)23-12-22-16)9-14(19)10-20-11-15-3-2-6-21-15/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyPUHBRKNNQQZDTG-LSDHHAIUSA-N
MW323.39 g/mol
LogP1.40
Rot. Bonds8

About (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol (PubChem CID 124737593) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
PubChem CID124737593
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
SMILESCN(Cc1ccc2c(c1)OCO2)C[C@H](O)COC[C@H]1CCCO1
InChIInChI=1S/C17H25NO5/c1-18(8-13-4-5-16-17(7-13)23-12-22-16)9-14(19)10-20-11-15-3-2-6-21-15/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyPUHBRKNNQQZDTG-LSDHHAIUSA-N
XLogP1.40
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
(2R)-1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124799203
2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]azanium
CID 2093317
(2S)-1-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 95044295
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
1-[methyl(naphthalen-2-yl)amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 78827395
1-(diethylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110877523
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(oxolan-2-ylmethoxy)propanamide
CID 48849991
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol (CID 124737593) is (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol is CN(Cc1ccc2c(c1)OCO2)C[C@H](O)COC[C@H]1CCCO1.
What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol?
The InChIKey is PUHBRKNNQQZDTG-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25NO5/c1-18(8-13-4-5-16-17(7-13)23-12-22-16)9-14(19)10-20-11-15-3-2-6-21-15/h4-5,7,14-15,19H,2-3,6,8-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol?
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol has a molecular weight of 323.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 124737593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).