4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C14H21NO3 — CID 2941187

IUPAC4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-12(2)13(3)6-7-14(12,18-11(13)17)10(16)15-8-4-5-9-15/h4-9H2,1-3H3
InChIKeyKHAQQYOKSWIJTM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds1

About 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2941187) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2941187
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-12(2)13(3)6-7-14(12,18-11(13)17)10(16)15-8-4-5-9-15/h4-9H2,1-3H3
InChIKeyKHAQQYOKSWIJTM-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 2941187) is 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC12CCC(C(=O)N3CCCC3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is KHAQQYOKSWIJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12(2)13(3)6-7-14(12,18-11(13)17)10(16)15-8-4-5-9-15/h4-9H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 251.33 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2941187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).