tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate

C19H29NO3 — CID 102011706

IUPACtert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
SMILESCC(C)[C@@H]1C=C2N(C(=O)OC(C)(C)C)C[C@@H]3CC[C@H](C1=O)[C@]23C
InChIInChI=1S/C19H29NO3/c1-11(2)13-9-15-19(6)12(7-8-14(19)16(13)21)10-20(15)17(22)23-18(3,4)5/h9,11-14H,7-8,10H2,1-6H3/t12-,13-,14+,19+/m0/s1
InChIKeyZQVDUJVLRHNCCG-WZFJYNIESA-N
MW319.45 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate

tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate (PubChem CID 102011706) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
PubChem CID102011706
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
SMILESCC(C)[C@@H]1C=C2N(C(=O)OC(C)(C)C)C[C@@H]3CC[C@H](C1=O)[C@]23C
InChIInChI=1S/C19H29NO3/c1-11(2)13-9-15-19(6)12(7-8-14(19)16(13)21)10-20(15)17(22)23-18(3,4)5/h9,11-14H,7-8,10H2,1-6H3/t12-,13-,14+,19+/m0/s1
InChIKeyZQVDUJVLRHNCCG-WZFJYNIESA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate?
The IUPAC name of tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate (CID 102011706) is tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate is CC(C)[C@@H]1C=C2N(C(=O)OC(C)(C)C)C[C@@H]3CC[C@H](C1=O)[C@]23C.
What is the InChIKey of tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate?
The InChIKey is ZQVDUJVLRHNCCG-WZFJYNIESA-N. The full InChI is InChI=1S/C19H29NO3/c1-11(2)13-9-15-19(6)12(7-8-14(19)16(13)21)10-20(15)17(22)23-18(3,4)5/h9,11-14H,7-8,10H2,1-6H3/t12-,13-,14+,19+/m0/s1.
What are the key properties of tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate?
tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate is sourced from PubChem (CID 102011706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).