methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate

C14H14ClNO5 — CID 101345124

IUPACmethyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CCNC(=O)[C@@H]1O2
InChIInChI=1S/C14H14ClNO5/c1-19-13(18)11-10-12(17)16-7-6-14(20-10,21-11)8-2-4-9(15)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,16,17)/t10-,11-,14-/m1/s1
InChIKeyNUFQHXBZBFZUQQ-JTNHKYCSSA-N
MW311.72 g/mol
LogP0.97
Rot. Bonds2

About methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate

methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate (PubChem CID 101345124) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate
PubChem CID101345124
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Namemethyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CCNC(=O)[C@@H]1O2
InChIInChI=1S/C14H14ClNO5/c1-19-13(18)11-10-12(17)16-7-6-14(20-10,21-11)8-2-4-9(15)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,16,17)/t10-,11-,14-/m1/s1
InChIKeyNUFQHXBZBFZUQQ-JTNHKYCSSA-N
XLogP0.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate?
The IUPAC name of methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate (CID 101345124) is methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate.
What is the SMILES notation for methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate?
The canonical SMILES for methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate is COC(=O)[C@@H]1O[C@@]2(c3ccc(Cl)cc3)CCNC(=O)[C@@H]1O2.
What is the InChIKey of methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate?
The InChIKey is NUFQHXBZBFZUQQ-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-19-13(18)11-10-12(17)16-7-6-14(20-10,21-11)8-2-4-9(15)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,16,17)/t10-,11-,14-/m1/s1.
What are the key properties of methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate?
methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate has a molecular weight of 311.72 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,8R)-6-(4-chlorophenyl)-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate is sourced from PubChem (CID 101345124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).