N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine

C16H23NO5 — CID 166770777

IUPACN-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
SMILESCO[C@@H]1O[C@H](CN(O)Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H23NO5/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/h4-8,12-15,18H,9-10H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyIMPSMFQPPUQAPG-KBUPBQIOSA-N
MW309.36 g/mol
LogP1.77
Rot. Bonds5

About N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine

N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine (PubChem CID 166770777) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine.

Molecular Properties

Compound NameN-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
PubChem CID166770777
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC NameN-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
SMILESCO[C@@H]1O[C@H](CN(O)Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H23NO5/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/h4-8,12-15,18H,9-10H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyIMPSMFQPPUQAPG-KBUPBQIOSA-N
XLogP1.77
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine with MolForge

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Related Compounds

[(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
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
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
[(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
(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
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102506763

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine?
The IUPAC name of N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine (CID 166770777) is N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine.
What is the SMILES notation for N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine?
The canonical SMILES for N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine is CO[C@@H]1O[C@H](CN(O)Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine?
The InChIKey is IMPSMFQPPUQAPG-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H23NO5/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/h4-8,12-15,18H,9-10H2,1-3H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine?
N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine has a molecular weight of 309.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine is sourced from PubChem (CID 166770777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).