methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate

C17H21NO5 — CID 134939409

IUPACmethyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(C)C[C@@H]2C(=O)OC21C
InChIInChI=1S/C17H21NO5/c1-16-13(14(19)23-16)9-18(2)17(16,15(20)21-3)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?,17+/m1/s1
InChIKeyWAQWBVKFQIOFPY-SCMQIHGUSA-N
MW319.36 g/mol
LogP0.99
Rot. Bonds5

About methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate

methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 134939409) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID134939409
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(C)C[C@@H]2C(=O)OC21C
InChIInChI=1S/C17H21NO5/c1-16-13(14(19)23-16)9-18(2)17(16,15(20)21-3)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?,17+/m1/s1
InChIKeyWAQWBVKFQIOFPY-SCMQIHGUSA-N
XLogP0.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate with MolForge

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Related Compounds

1-(tert-butyl) 2-methyl (R)-2-((benzyloxy)methyl)pyrrolidine-1,2-dicarboxylate
CID 44603825
Ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate
CID 137414043
benzyl (3S,5S)-3-fluoro-1-azabicyclo[3.2.0]heptane-5-carboxylate
CID 169855649
benzyl (3S)-3-fluoro-1-azabicyclo[3.2.0]heptane-5-carboxylate
CID 176119284
2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
CID 10498790
methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
CID 11553639
dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
CID 23630639
methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate
CID 24746246
tert-butyl (4R,7R,8R)-7-methyl-3-oxo-8-phenylmethoxy-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 102050060
ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 102364697
methyl (1R,4R,5R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
CID 134939408
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135024355

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate (CID 134939409) is methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate is COC(=O)[C@]1(COCc2ccccc2)N(C)C[C@@H]2C(=O)OC21C.
What is the InChIKey of methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is WAQWBVKFQIOFPY-SCMQIHGUSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16-13(14(19)23-16)9-18(2)17(16,15(20)21-3)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?,17+/m1/s1.
What are the key properties of methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-3,5-dimethyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 134939409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).