methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C22H25NO5 — CID 10883488

IUPACmethyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(Cc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-25-21(24)20-19-13-23(12-16-8-4-2-5-9-16)18(22(27-19)28-20)15-26-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-15H2,1H3/t18-,19-,20+,22-/m0/s1
InChIKeyJAMKNMVXXCVCAZ-KEZQHZCBSA-N
MW383.44 g/mol
LogP2.37
Rot. Bonds7

About methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 10883488) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID10883488
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(Cc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-25-21(24)20-19-13-23(12-16-8-4-2-5-9-16)18(22(27-19)28-20)15-26-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-15H2,1H3/t18-,19-,20+,22-/m0/s1
InChIKeyJAMKNMVXXCVCAZ-KEZQHZCBSA-N
XLogP2.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,5R,7R)-3,4-dibenzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 137653098
Udonitrectag
CID 86287629
(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229030
ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229033
ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229184
(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229222
[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
CID 46229225
ethyl 1-[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229244
(1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 118710395
(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 137642376
methyl (1S,4R,5S,7S)-3,4-dibenzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 137644778
methyl (1R,5S,7R)-3-benzyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 91182938

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 10883488) is methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(Cc1ccccc1)[C@H]2COCc1ccccc1.
What is the InChIKey of methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is JAMKNMVXXCVCAZ-KEZQHZCBSA-N. The full InChI is InChI=1S/C22H25NO5/c1-25-21(24)20-19-13-23(12-16-8-4-2-5-9-16)18(22(27-19)28-20)15-26-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-15H2,1H3/t18-,19-,20+,22-/m0/s1.
What are the key properties of methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,7R)-3-benzyl-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 10883488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).