methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate

C16H19NO5 — CID 640403

IUPACmethyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@H]2[C@@H]1OC(C)(C)N2C(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)17-13-12(21-15(17,2)3)16(22-13,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13-,16+/m0/s1
InChIKeyAOMXIAHUVOCDGP-HEHGZKQESA-N
MW305.33 g/mol
LogP1.39
Rot. Bonds2

About methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate

methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 640403) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID640403
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@H]2[C@@H]1OC(C)(C)N2C(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)17-13-12(21-15(17,2)3)16(22-13,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13-,16+/m0/s1
InChIKeyAOMXIAHUVOCDGP-HEHGZKQESA-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 (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazepane-1-carboxylate
CID 90332621
Ethyl 4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyazepane-1-carboxylate
CID 118599298
(4S)-3-[(2R,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10789362
(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
CID 11327197
(4S)-3-[(2S,3R,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465073
6',6'-Dimethyl-5-phenylspiro[4-oxa-1-azabicyclo[3.2.0]heptane-6,2'-oxane]-4',7-dione
CID 134844674
7-O-benzyl 3-O-tert-butyl (1R,5R,7S)-7-cyano-6-oxa-3-azabicyclo[3.2.0]heptane-3,7-dicarboxylate
CID 134953575
(4S)-3-[(2S,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138972677
methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate
CID 139254718
Benzyl 4-(2-ethoxy-2-oxoethoxy)-2-oxopyrrolidine-1-carboxylate
CID 177856933
[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10387452
[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10454853

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate (CID 640403) is methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate is COC(=O)[C@]1(c2ccccc2)O[C@H]2[C@@H]1OC(C)(C)N2C(C)=O.
What is the InChIKey of methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is AOMXIAHUVOCDGP-HEHGZKQESA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)17-13-12(21-15(17,2)3)16(22-13,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13-,16+/m0/s1.
What are the key properties of methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-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 (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 640403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).