3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid

C14H23NO4 — CID 113235529

IUPAC3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCC1CC2CCC1O2
InChIInChI=1S/C14H23NO4/c1-14(2,7-13(17)18)6-12(16)15-8-9-5-10-3-4-11(9)19-10/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOFBZHTXNZWFZCF-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.56
Rot. Bonds6

About 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid

3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid (PubChem CID 113235529) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
PubChem CID113235529
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCC1CC2CCC1O2
InChIInChI=1S/C14H23NO4/c1-14(2,7-13(17)18)6-12(16)15-8-9-5-10-3-4-11(9)19-10/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOFBZHTXNZWFZCF-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid (CID 113235529) is 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NCC1CC2CCC1O2.
What is the InChIKey of 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid?
The InChIKey is OFBZHTXNZWFZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,7-13(17)18)6-12(16)15-8-9-5-10-3-4-11(9)19-10/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid?
3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 113235529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).