3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C12H18NO4- — CID 74532121

IUPAC3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)NC(=O)C1C2CCC(O2)C1C(=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyOSGGXGJLOQVKIU-UHFFFAOYSA-M
MW240.28 g/mol
LogP-0.56
Rot. Bonds4

About 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 74532121) has the molecular formula C12H18NO4- and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID74532121
Molecular FormulaC12H18NO4-
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)NC(=O)C1C2CCC(O2)C1C(=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyOSGGXGJLOQVKIU-UHFFFAOYSA-M
XLogP-0.56
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 74532121) is 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)NC(=O)C1C2CCC(O2)C1C(=O)[O-].
What is the InChIKey of 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OSGGXGJLOQVKIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 240.28 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 74532121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).