methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate

C15H23NO6 — CID 46703134

IUPACmethyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@]1(CCO)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-12(2,3)10-16-9(18)15(6-7-17)13(4,22-15)14(16,8-21-10)11(19)20-5/h10,17H,6-8H2,1-5H3/t10-,13-,14+,15+/m1/s1
InChIKeyZREKADAYYMJJEV-RABLLNBGSA-N
MW313.35 g/mol
LogP0.05
Rot. Bonds3

About methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate

methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (PubChem CID 46703134) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
PubChem CID46703134
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@]1(CCO)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-12(2,3)10-16-9(18)15(6-7-17)13(4,22-15)14(16,8-21-10)11(19)20-5/h10,17H,6-8H2,1-5H3/t10-,13-,14+,15+/m1/s1
InChIKeyZREKADAYYMJJEV-RABLLNBGSA-N
XLogP0.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (CID 46703134) is methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@]1(CCO)O[C@@]12C.
What is the InChIKey of methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The InChIKey is ZREKADAYYMJJEV-RABLLNBGSA-N. The full InChI is InChI=1S/C15H23NO6/c1-12(2,3)10-16-9(18)15(6-7-17)13(4,22-15)14(16,8-21-10)11(19)20-5/h10,17H,6-8H2,1-5H3/t10-,13-,14+,15+/m1/s1.
What are the key properties of methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is sourced from PubChem (CID 46703134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).