1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine

C16H22NO5- — CID 102355016

IUPAC1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine
SMILESCO[C@H]1O[C@H](CN([O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/q-1/t12-,13+,14+,15+/m1/s1
InChIKeyDMXXXLYMVDENID-QPSCCSFWSA-N
MW308.35 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine

1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine (PubChem CID 102355016) has the molecular formula C16H22NO5- and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine.

Molecular Properties

Compound Name1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine
PubChem CID102355016
Molecular FormulaC16H22NO5-
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine
SMILESCO[C@H]1O[C@H](CN([O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/q-1/t12-,13+,14+,15+/m1/s1
InChIKeyDMXXXLYMVDENID-QPSCCSFWSA-N
XLogP1.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine with MolForge

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Related Compounds

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CID 10858312
5-(N-benzyl)amino-5-deoxy-1,2-O-isopropylidene-3-O-methyl-a-D-xylo-furanosyl)-(R,S)-2,3,3,3-tetrafluoropropanamide
CID 139178093
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
[(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
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 69729246
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70311634
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine?
The IUPAC name of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine (CID 102355016) is 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine.
What is the SMILES notation for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine?
The canonical SMILES for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine is CO[C@H]1O[C@H](CN([O-])Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine?
The InChIKey is DMXXXLYMVDENID-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H22NO5/c1-16(2)21-13-12(20-15(19-3)14(13)22-16)10-17(18)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/q-1/t12-,13+,14+,15+/m1/s1.
What are the key properties of 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine?
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine has a molecular weight of 308.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzyl-N-oxidomethanamine is sourced from PubChem (CID 102355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).