benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

C16H17NO6 — CID 5125680

IUPACbenzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESO=C1CC2OC3C(O)CN(C(=O)OCc4ccccc4)C3C2O1
InChIInChI=1S/C16H17NO6/c18-10-7-17(16(20)21-8-9-4-2-1-3-5-9)13-14(10)22-11-6-12(19)23-15(11)13/h1-5,10-11,13-15,18H,6-8H2
InChIKeyVBDQQZJSSQAPHP-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.45
Rot. Bonds2

About benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (PubChem CID 5125680) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
PubChem CID5125680
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namebenzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESO=C1CC2OC3C(O)CN(C(=O)OCc4ccccc4)C3C2O1
InChIInChI=1S/C16H17NO6/c18-10-7-17(16(20)21-8-9-4-2-1-3-5-9)13-14(10)22-11-6-12(19)23-15(11)13/h1-5,10-11,13-15,18H,6-8H2
InChIKeyVBDQQZJSSQAPHP-UHFFFAOYSA-N
XLogP0.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate with MolForge

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Related Compounds

benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
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CID 10891094
benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58208605
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 14523421
benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11002052
benzyl (2S)-5-hydroxy-4-methyl-3-oxo-2-propan-2-ylpiperidine-1-carboxylate
CID 71619529
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103

Frequently Asked Questions

What is the IUPAC name of benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The IUPAC name of benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (CID 5125680) is benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.
What is the SMILES notation for benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The canonical SMILES for benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is O=C1CC2OC3C(O)CN(C(=O)OCc4ccccc4)C3C2O1.
What is the InChIKey of benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The InChIKey is VBDQQZJSSQAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c18-10-7-17(16(20)21-8-9-4-2-1-3-5-9)13-14(10)22-11-6-12(19)23-15(11)13/h1-5,10-11,13-15,18H,6-8H2.
What are the key properties of benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate has a molecular weight of 319.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is sourced from PubChem (CID 5125680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).