tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C21H33NO5 — CID 139445262

IUPACtert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCCC2[C@@H](C)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-14-13-17-15(18(23)11-6-7-12-19(24)26-5)9-8-10-16(14)22(17)20(25)27-21(2,3)4/h9,14,16-17H,6-8,10-13H2,1-5H3/t14-,16?,17?/m0/s1
InChIKeyOHLQAIPTKAOKEY-OOHWJJMZSA-N
MW379.50 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 139445262) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID139445262
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCCC2[C@@H](C)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO5/c1-14-13-17-15(18(23)11-6-7-12-19(24)26-5)9-8-10-16(14)22(17)20(25)27-21(2,3)4/h9,14,16-17H,6-8,10-13H2,1-5H3/t14-,16?,17?/m0/s1
InChIKeyOHLQAIPTKAOKEY-OOHWJJMZSA-N
XLogP4.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 139445262) is tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is COC(=O)CCCCC(=O)C1=CCCC2[C@@H](C)CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is OHLQAIPTKAOKEY-OOHWJJMZSA-N. The full InChI is InChI=1S/C21H33NO5/c1-14-13-17-15(18(23)11-6-7-12-19(24)26-5)9-8-10-16(14)22(17)20(25)27-21(2,3)4/h9,14,16-17H,6-8,10-13H2,1-5H3/t14-,16?,17?/m0/s1.
What are the key properties of tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 139445262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).