ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate

C19H27NO5 — CID 164666988

IUPACditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C2=CCN(C(=O)OC(C)(C)C)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H27NO5/c1-17(2,3)24-15(21)14-12-8-10-20(16(22)25-18(4,5)6)11-19(12)9-7-13(14)23-19/h7-9,13-14H,10-11H2,1-6H3/t13-,14-,19-/m1/s1
InChIKeyIAQQHRPNBPNENA-PJIJBLCYSA-N
MW349.43 g/mol
LogP2.83
Rot. Bonds1

About ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate

ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate (PubChem CID 164666988) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate
PubChem CID164666988
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C2=CCN(C(=O)OC(C)(C)C)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H27NO5/c1-17(2,3)24-15(21)14-12-8-10-20(16(22)25-18(4,5)6)11-19(12)9-7-13(14)23-19/h7-9,13-14H,10-11H2,1-6H3/t13-,14-,19-/m1/s1
InChIKeyIAQQHRPNBPNENA-PJIJBLCYSA-N
XLogP2.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-diene-3-carboxylate
CID 12155860
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
(1S,5R,6R,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7061211
(1S,5R,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7061213
(1S,5S,6R,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7061215
(1S,5S,6S,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7061217
(1R,5S,6R,7S)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11876954
(1R,5S,6R,7R)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 20021752
(1S,5R,6R,7S)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23309285
(1S,5R,6S,7S)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23309287
(1S,5S,6R,7S)-4-oxo-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23309289

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate?
The IUPAC name of ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate (CID 164666988) is ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C2=CCN(C(=O)OC(C)(C)C)C[C@]23C=C[C@H]1O3.
What is the InChIKey of ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate?
The InChIKey is IAQQHRPNBPNENA-PJIJBLCYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-17(2,3)24-15(21)14-12-8-10-20(16(22)25-18(4,5)6)11-19(12)9-7-13(14)23-19/h7-9,13-14H,10-11H2,1-6H3/t13-,14-,19-/m1/s1.
What are the key properties of ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate?
ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate is sourced from PubChem (CID 164666988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).