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

C15H23NO6 — CID 143887247

IUPACmethyl (1R,2R,4R,7R)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCCCC[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@]1(CCO)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-4-5-6-10-16-11(18)15(7-8-17)13(2,22-15)14(16,9-21-10)12(19)20-3/h10,17H,4-9H2,1-3H3/t10-,13-,14+,15+/m1/s1
InChIKeyDHANUQMPHGYGST-RABLLNBGSA-N
MW313.35 g/mol
LogP0.20
Rot. Bonds6

About methyl (1R,2R,4R,7R)-7-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-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (PubChem CID 143887247) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1R,2R,4R,7R)-7-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-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
PubChem CID143887247
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl (1R,2R,4R,7R)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCCCC[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@]1(CCO)O[C@@]12C
InChIInChI=1S/C15H23NO6/c1-4-5-6-10-16-11(18)15(7-8-17)13(2,22-15)14(16,9-21-10)12(19)20-3/h10,17H,4-9H2,1-3H3/t10-,13-,14+,15+/m1/s1
InChIKeyDHANUQMPHGYGST-RABLLNBGSA-N
XLogP0.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.20
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-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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Related Compounds

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
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46703272
methyl (3R,6R,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-3,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872152
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500156
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 58500159
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88259075
methyl (1R,2R,4R,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 88259128
ethane;methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 143887230
ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 143887266
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 45258409
methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate
CID 46704326
methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 143887231

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,7R)-7-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-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (CID 143887247) is methyl (1R,2R,4R,7R)-7-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-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-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is CCCC[C@H]1OC[C@@]2(C(=O)OC)N1C(=O)[C@]1(CCO)O[C@@]12C.
What is the InChIKey of methyl (1R,2R,4R,7R)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The InChIKey is DHANUQMPHGYGST-RABLLNBGSA-N. The full InChI is InChI=1S/C15H23NO6/c1-4-5-6-10-16-11(18)15(7-8-17)13(2,22-15)14(16,9-21-10)12(19)20-3/h10,17H,4-9H2,1-3H3/t10-,13-,14+,15+/m1/s1.
What are the key properties of methyl (1R,2R,4R,7R)-7-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-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 0.20, 6 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-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 143887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).