[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate

C19H23NO7 — CID 134833642

IUPAC[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H]1OC(C)=O)N2Cc1ccccc1
InChIInChI=1S/C19H23NO7/c1-11(21)24-10-15-17(25-12(2)22)18(26-13(3)23)16-19(27-15)20(16)9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3/t15-,16-,17-,18-,19+,20?/m1/s1
InChIKeyWYVDSZUXEROTEK-BLYXNJIVSA-N
MW377.39 g/mol
LogP1.02
Rot. Bonds6

About [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate

[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate (PubChem CID 134833642) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
PubChem CID134833642
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H]1OC(C)=O)N2Cc1ccccc1
InChIInChI=1S/C19H23NO7/c1-11(21)24-10-15-17(25-12(2)22)18(26-13(3)23)16-19(27-15)20(16)9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3/t15-,16-,17-,18-,19+,20?/m1/s1
InChIKeyWYVDSZUXEROTEK-BLYXNJIVSA-N
XLogP1.02
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
CID 102073008
3,4-Epoxy-1-(1-phenyl-2-acetoxyethyl)-3-ethyl-1,2,5,6-tetrahydropyridine
CID 129741547
[(2R,6R)-6-acetyloxy-1-benzylazepan-2-yl]methyl acetate
CID 135023565
[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate
CID 138965988
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609
[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 139055418
[(2R,4S,5R)-5-acetyloxy-1,5-dimethyl-2-phenylpiperidin-4-yl] acetate
CID 3051071
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
CID 132821865
[3,4,5-Triacetyloxy-6-[benzyl(hydroxy)amino]oxan-2-yl]methyl acetate
CID 341150
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11268920
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11280349
[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate
CID 11380295

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The IUPAC name of [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate (CID 134833642) is [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The canonical SMILES for [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H]1OC(C)=O)N2Cc1ccccc1.
What is the InChIKey of [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate?
The InChIKey is WYVDSZUXEROTEK-BLYXNJIVSA-N. The full InChI is InChI=1S/C19H23NO7/c1-11(21)24-10-15-17(25-12(2)22)18(26-13(3)23)16-19(27-15)20(16)9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3/t15-,16-,17-,18-,19+,20?/m1/s1.
What are the key properties of [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate?
[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate has a molecular weight of 377.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate is sourced from PubChem (CID 134833642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).