methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate

C16H19NO5 — CID 14041908

IUPACmethyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)C1(c2ccccc2)OC2OC(C)(C)N(C(C)=O)C21
InChIInChI=1S/C16H19NO5/c1-10(18)17-12-13(21-15(17,2)3)22-16(12,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3
InChIKeyPBQAVYVPWMKBBL-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.39
Rot. Bonds2

About methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate

methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 14041908) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID14041908
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)C1(c2ccccc2)OC2OC(C)(C)N(C(C)=O)C21
InChIInChI=1S/C16H19NO5/c1-10(18)17-12-13(21-15(17,2)3)22-16(12,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3
InChIKeyPBQAVYVPWMKBBL-UHFFFAOYSA-N
XLogP1.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 18651243
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041929
(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde
CID 18651250
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 71739896
dimethyl 4,4-dimethyl-2-(2-methyl-1-phenylprop-1-enyl)-3-phenylbicyclo[1.1.0]butane-1,2-dicarboxylate
CID 5260480
1-[(4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
CID 59311365

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (CID 14041908) is methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is COC(=O)C1(c2ccccc2)OC2OC(C)(C)N(C(C)=O)C21.
What is the InChIKey of methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is PBQAVYVPWMKBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)17-12-13(21-15(17,2)3)22-16(12,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3.
What are the key properties of methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 14041908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).