(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol

C19H27NO4 — CID 59922392

IUPAC(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
SMILESCCC#CCOC1O[C@H](CN(C)Cc2ccccc2)[C@H](OC)[C@H]1O
InChIInChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3/t16-,17-,18+,19?/m1/s1
InChIKeyCXWQRMVOLGDDLQ-KAKFPZCNSA-N
MW333.43 g/mol
LogP1.65
Rot. Bonds7

About (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol

(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol (PubChem CID 59922392) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
PubChem CID59922392
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
SMILESCCC#CCOC1O[C@H](CN(C)Cc2ccccc2)[C@H](OC)[C@H]1O
InChIInChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3/t16-,17-,18+,19?/m1/s1
InChIKeyCXWQRMVOLGDDLQ-KAKFPZCNSA-N
XLogP1.65
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Gzznbnbzfxlzqf-mjbxvcdlsa-
CID 21573886
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
CID 72836876
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
1-[(2-Fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713097
1-[(4-Fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713378
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(2R,3S,4R,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 7203907
Diols
CID 11150526

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol (CID 59922392) is (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol is CCC#CCOC1O[C@H](CN(C)Cc2ccccc2)[C@H](OC)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The InChIKey is CXWQRMVOLGDDLQ-KAKFPZCNSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3/t16-,17-,18+,19?/m1/s1.
What are the key properties of (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
(3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol has a molecular weight of 333.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol is sourced from PubChem (CID 59922392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).