4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H31NO3 — CID 3622808

IUPAC4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H31NO3/c1-12(2)10-19(11-13(3)4)14(20)18-9-8-17(7,15(21)22-18)16(18,5)6/h12-13H,8-11H2,1-7H3
InChIKeyXSCPMNSNLVUERI-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.25
Rot. Bonds5

About 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3622808) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID3622808
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H31NO3/c1-12(2)10-19(11-13(3)4)14(20)18-9-8-17(7,15(21)22-18)16(18,5)6/h12-13H,8-11H2,1-7H3
InChIKeyXSCPMNSNLVUERI-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.25
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-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3622808) is 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is XSCPMNSNLVUERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-12(2)10-19(11-13(3)4)14(20)18-9-8-17(7,15(21)22-18)16(18,5)6/h12-13H,8-11H2,1-7H3.
What are the key properties of 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).