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

C20H31NO5 — CID 139445158

IUPACtert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-20(2,3)26-19(24)21-14-8-7-9-15(16(21)13-12-14)17(22)10-5-6-11-18(23)25-4/h9,14,16H,5-8,10-13H2,1-4H3/t14-,16?/m0/s1
InChIKeyKMDHOKIJGZINCK-LBAUFKAWSA-N
MW365.47 g/mol
LogP3.78
Rot. Bonds6

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

tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 139445158) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID139445158
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nametert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCOC(=O)CCCCC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-20(2,3)26-19(24)21-14-8-7-9-15(16(21)13-12-14)17(22)10-5-6-11-18(23)25-4/h9,14,16H,5-8,10-13H2,1-4H3/t14-,16?/m0/s1
InChIKeyKMDHOKIJGZINCK-LBAUFKAWSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.78
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 (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 139445158) is tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is COC(=O)CCCCC(=O)C1=CCC[C@H]2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is KMDHOKIJGZINCK-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H31NO5/c1-20(2,3)26-19(24)21-14-8-7-9-15(16(21)13-12-14)17(22)10-5-6-11-18(23)25-4/h9,14,16H,5-8,10-13H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 139445158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).