(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C11H15O3- — CID 6933722

IUPAC(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)[O-])CC[C@]1(C)C(=O)C2
InChIInChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)/p-1/t10-,11+/m1/s1
InChIKeyRKFCLVFAFZYVCG-MNOVXSKESA-M
MW195.24 g/mol
LogP0.52
Rot. Bonds1

About (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 6933722) has the molecular formula C11H15O3- and a molecular weight of 195.24 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID6933722
Molecular FormulaC11H15O3-
Molecular Weight195.24 g/mol
Exact Mass195.10
IUPAC Name(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)[O-])CC[C@]1(C)C(=O)C2
InChIInChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)/p-1/t10-,11+/m1/s1
InChIKeyRKFCLVFAFZYVCG-MNOVXSKESA-M
XLogP0.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 6933722) is (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C(=O)[O-])CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is RKFCLVFAFZYVCG-MNOVXSKESA-M. The full InChI is InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)/p-1/t10-,11+/m1/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 195.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 6933722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).