N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C13H19NO4 — CID 91901103

IUPACN-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCC(C)(C)NC(=O)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H19NO4/c1-13(2,3)14-11(16)7-5-4-6-8(7)12(17)18-10(6)9(5)15/h5-10,15H,4H2,1-3H3,(H,14,16)
InChIKeyBLAZTYWQGVOJKT-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.07
Rot. Bonds1

About N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 91901103) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID91901103
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC NameN-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCC(C)(C)NC(=O)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H19NO4/c1-13(2,3)14-11(16)7-5-4-6-8(7)12(17)18-10(6)9(5)15/h5-10,15H,4H2,1-3H3,(H,14,16)
InChIKeyBLAZTYWQGVOJKT-UHFFFAOYSA-N
XLogP0.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 91901103) is N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CC(C)(C)NC(=O)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is BLAZTYWQGVOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)14-11(16)7-5-4-6-8(7)12(17)18-10(6)9(5)15/h5-10,15H,4H2,1-3H3,(H,14,16).
What are the key properties of N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 91901103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).