tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

C15H21NO5 — CID 58745849

IUPACtert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C15H21NO5/c1-13(2,3)21-12(19)16-14(4)6-7-15(16,5)9-8(14)10(17)20-11(9)18/h8-9H,6-7H2,1-5H3/t8-,9+,14?,15?
InChIKeyAVRFRVXTIKTSEL-QRPANZHUSA-N
MW295.34 g/mol
LogP1.86
Rot. Bonds

About tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (PubChem CID 58745849) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
PubChem CID58745849
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C15H21NO5/c1-13(2,3)21-12(19)16-14(4)6-7-15(16,5)9-8(14)10(17)20-11(9)18/h8-9H,6-7H2,1-5H3/t8-,9+,14?,15?
InChIKeyAVRFRVXTIKTSEL-QRPANZHUSA-N
XLogP1.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677157
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
CID 12990820
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 156510884
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
CID 176644968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (CID 58745849) is tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is CC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The InChIKey is AVRFRVXTIKTSEL-QRPANZHUSA-N. The full InChI is InChI=1S/C15H21NO5/c1-13(2,3)21-12(19)16-14(4)6-7-15(16,5)9-8(14)10(17)20-11(9)18/h8-9H,6-7H2,1-5H3/t8-,9+,14?,15?.
What are the key properties of tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is sourced from PubChem (CID 58745849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).