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

C14H17NO4 — CID 10730250

IUPACmethyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C14H17NO4/c1-17-14(16)13-11-8-15(9-12(18-11)19-13)7-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyVCIUSTQAFLLEKV-RWMBFGLXSA-N
MW263.29 g/mol
LogP0.79
Rot. Bonds3

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

methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 10730250) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID10730250
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C14H17NO4/c1-17-14(16)13-11-8-15(9-12(18-11)19-13)7-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyVCIUSTQAFLLEKV-RWMBFGLXSA-N
XLogP0.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,5R,6R)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 11359441
(1S,5S,6S)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 45379941
(1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic Acid
CID 10708295
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 23643104
(1R,5S,7R)-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 25263498
methyl (1R,4S,5R,7R)-3,4-dibenzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 137653098
(1R,5R,6S)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one
CID 46228982
(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 25263499
(1R,5R,7R)-3-benzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10016280
methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11403618
(1R,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229034
(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229035

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 10730250) is methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is VCIUSTQAFLLEKV-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-14(16)13-11-8-15(9-12(18-11)19-13)7-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 10730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).