ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate

C18H21NO5 — CID 139258169

IUPACethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
SMILESCCOC(=O)[C@H]1ON2[C@@H](c3ccccc3)C(=O)OC[C@]23CCC[C@H]13
InChIInChI=1S/C18H21NO5/c1-2-22-17(21)15-13-9-6-10-18(13)11-23-16(20)14(19(18)24-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14+,15+,18+/m1/s1
InChIKeyFBCILIGOZUCKJT-LLDVTBCESA-N
MW331.37 g/mol
LogP2.00
Rot. Bonds3

About ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate

ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate (PubChem CID 139258169) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
PubChem CID139258169
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
SMILESCCOC(=O)[C@H]1ON2[C@@H](c3ccccc3)C(=O)OC[C@]23CCC[C@H]13
InChIInChI=1S/C18H21NO5/c1-2-22-17(21)15-13-9-6-10-18(13)11-23-16(20)14(19(18)24-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14+,15+,18+/m1/s1
InChIKeyFBCILIGOZUCKJT-LLDVTBCESA-N
XLogP2.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate with MolForge

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Related Compounds

(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 400009
(1R,2S,6S,9R)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 10890601
(2S,3aS,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 11173410
(2S,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 11184934
methyl (2R,3aR,7S)-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 11197066
methyl (2R,3aS,7S)-2-methyl-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 11220017
(2R,3aS,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 11242821
methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 11244947
Methyl 7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 11335285
ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
CID 11338310
(2R,3aR,7S)-2-acetyl-7-methyl-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 11403109
methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
CID 71483628

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate (CID 139258169) is ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate is CCOC(=O)[C@H]1ON2[C@@H](c3ccccc3)C(=O)OC[C@]23CCC[C@H]13.
What is the InChIKey of ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The InChIKey is FBCILIGOZUCKJT-LLDVTBCESA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-22-17(21)15-13-9-6-10-18(13)11-23-16(20)14(19(18)24-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14+,15+,18+/m1/s1.
What are the key properties of ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate is sourced from PubChem (CID 139258169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).