tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate

C19H28NO4- — CID 163441730

IUPACtert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate
SMILESCC(C)(C)OC(=O)CCON([O-])C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28NO4/c1-19(2,3)24-16(21)6-7-23-20(22)15-10-13-9-14(15)18-12-5-4-11(8-12)17(13)18/h4-5,11-15,17-18H,6-10H2,1-3H3/q-1
InChIKeyHRXMGMUIFGYFKX-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate

tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate (PubChem CID 163441730) has the molecular formula C19H28NO4- and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate
PubChem CID163441730
Molecular FormulaC19H28NO4-
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Nametert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate
SMILESCC(C)(C)OC(=O)CCON([O-])C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C19H28NO4/c1-19(2,3)24-16(21)6-7-23-20(22)15-10-13-9-14(15)18-12-5-4-11(8-12)17(13)18/h4-5,11-15,17-18H,6-10H2,1-3H3/q-1
InChIKeyHRXMGMUIFGYFKX-UHFFFAOYSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate?
The IUPAC name of tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate (CID 163441730) is tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate.
What is the SMILES notation for tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate?
The canonical SMILES for tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate is CC(C)(C)OC(=O)CCON([O-])C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate?
The InChIKey is HRXMGMUIFGYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO4/c1-19(2,3)24-16(21)6-7-23-20(22)15-10-13-9-14(15)18-12-5-4-11(8-12)17(13)18/h4-5,11-15,17-18H,6-10H2,1-3H3/q-1.
What are the key properties of tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate?
tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate has a molecular weight of 334.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate is sourced from PubChem (CID 163441730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).