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

C15H25NO6 — CID 143887266

IUPACethanol;methyl (1R,2R,7R)-7-butyl-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)C1O[C@@]12C.CCO
InChIInChI=1S/C13H19NO5.C2H6O/c1-4-5-6-8-14-10(15)9-12(2,19-9)13(14,7-18-8)11(16)17-3;1-2-3/h8-9H,4-7H2,1-3H3;3H,2H2,1H3/t8-,9?,12+,13+;/m1./s1
InChIKeyYIADEEHOUAJNDV-SASTZXQJSA-N
MW315.37 g/mol
LogP0.44
Rot. Bonds4

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

ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (PubChem CID 143887266) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.

Molecular Properties

Compound Nameethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
PubChem CID143887266
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Nameethanol;methyl (1R,2R,7R)-7-butyl-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)C1O[C@@]12C.CCO
InChIInChI=1S/C13H19NO5.C2H6O/c1-4-5-6-8-14-10(15)9-12(2,19-9)13(14,7-18-8)11(16)17-3;1-2-3/h8-9H,4-7H2,1-3H3;3H,2H2,1H3/t8-,9?,12+,13+;/m1./s1
InChIKeyYIADEEHOUAJNDV-SASTZXQJSA-N
XLogP0.44
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202
methyl (3R,6R,7S,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10589356
methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10660782
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 (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 (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
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
methyl (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11021996
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11747674
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-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704325
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

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The IUPAC name of 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) is ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.
What is the SMILES notation for ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The canonical SMILES for ethanol;methyl (1R,2R,7R)-7-butyl-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)C1O[C@@]12C.CCO.
What is the InChIKey of ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The InChIKey is YIADEEHOUAJNDV-SASTZXQJSA-N. The full InChI is InChI=1S/C13H19NO5.C2H6O/c1-4-5-6-8-14-10(15)9-12(2,19-9)13(14,7-18-8)11(16)17-3;1-2-3/h8-9H,4-7H2,1-3H3;3H,2H2,1H3/t8-,9?,12+,13+;/m1./s1.
What are the key properties of ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is sourced from PubChem (CID 143887266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).