methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate

C16H19NO5 — CID 23247560

IUPACmethyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@@H]2CN1CC(=O)O2
InChIInChI=1S/C16H19NO5/c1-20-14(18)7-12-16(13-8-17(12)9-15(19)22-13)21-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13-,16-/m0/s1
InChIKeyHNACSOOWQBQAQK-XEZPLFJOSA-N
MW305.33 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate

methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate (PubChem CID 23247560) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate
PubChem CID23247560
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@@H]2CN1CC(=O)O2
InChIInChI=1S/C16H19NO5/c1-20-14(18)7-12-16(13-8-17(12)9-15(19)22-13)21-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13-,16-/m0/s1
InChIKeyHNACSOOWQBQAQK-XEZPLFJOSA-N
XLogP0.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate with MolForge

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Related Compounds

[(1S,3R,5S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 71718669
[(1S,3S,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 71720489
5-Phenyl-3-(1-piperidyl)tetrahydrofuran-2-one
CID 409236
benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 10401270
(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
6beta-Acetoxy-3alpha-benzoyloxytropane
CID 14262937
1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate
CID 134836877
benzyl (4S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969995
7beta-Acetoxy-6beta-benzoyloxy-3alpha-hydroxytropane
CID 163183622
7beta-Acetoxy-3beta,6beta-dibenzoyloxytropane
CID 163183719
6-Acetoxy-3alpha-benzoyloxytropane
CID 175665177
7beta-Acetoxy-3alpha,6alpha-dibenzoyloxytropane
CID 175665240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate?
The IUPAC name of methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate (CID 23247560) is methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate is COC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@@H]2CN1CC(=O)O2.
What is the InChIKey of methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate?
The InChIKey is HNACSOOWQBQAQK-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-14(18)7-12-16(13-8-17(12)9-15(19)22-13)21-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13-,16-/m0/s1.
What are the key properties of methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate?
methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate has a molecular weight of 305.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate is sourced from PubChem (CID 23247560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).