(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C13H21NO3 — CID 50904550

IUPAC(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)14-9(15)13-7-6-12(5,10(16)17-13)11(13,3)4/h8H,6-7H2,1-5H3,(H,14,15)/t12-,13-/m0/s1
InChIKeyWHOHJZFTPIZRAN-STQMWFEESA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds2

About (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 50904550) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID50904550
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)14-9(15)13-7-6-12(5,10(16)17-13)11(13,3)4/h8H,6-7H2,1-5H3,(H,14,15)/t12-,13-/m0/s1
InChIKeyWHOHJZFTPIZRAN-STQMWFEESA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 50904550) is (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC(C)NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WHOHJZFTPIZRAN-STQMWFEESA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)14-9(15)13-7-6-12(5,10(16)17-13)11(13,3)4/h8H,6-7H2,1-5H3,(H,14,15)/t12-,13-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 239.31 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 50904550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).