methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C23H23NO7 — CID 91030495

IUPACmethyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN([C@@H](Cc3ccccc3)C(=O)OC)C(=O)[C@@H]1O2
InChIInChI=1S/C23H23NO7/c1-28-21(26)17(13-15-9-5-3-6-10-15)24-14-23(16-11-7-4-8-12-16)30-18(20(24)25)19(31-23)22(27)29-2/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19+,23+/m0/s1
InChIKeyRRWJMTYOIKCLBV-RTXPOLOASA-N
MW425.44 g/mol
LogP1.42
Rot. Bonds6

About methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 91030495) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID91030495
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Namemethyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN([C@@H](Cc3ccccc3)C(=O)OC)C(=O)[C@@H]1O2
InChIInChI=1S/C23H23NO7/c1-28-21(26)17(13-15-9-5-3-6-10-15)24-14-23(16-11-7-4-8-12-16)30-18(20(24)25)19(31-23)22(27)29-2/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19+,23+/m0/s1
InChIKeyRRWJMTYOIKCLBV-RTXPOLOASA-N
XLogP1.42
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 91030495) is methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN([C@@H](Cc3ccccc3)C(=O)OC)C(=O)[C@@H]1O2.
What is the InChIKey of methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is RRWJMTYOIKCLBV-RTXPOLOASA-N. The full InChI is InChI=1S/C23H23NO7/c1-28-21(26)17(13-15-9-5-3-6-10-15)24-14-23(16-11-7-4-8-12-16)30-18(20(24)25)19(31-23)22(27)29-2/h3-12,17-19H,13-14H2,1-2H3/t17-,18+,19+,23+/m0/s1.
What are the key properties of methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,7R)-3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 91030495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).