(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one

C8H12O — CID 131111268

IUPAC(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
SMILESCC1C(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O/c1-5-6-2-3-7(4-6)8(5)9/h5-7H,2-4H2,1H3/t5?,6-,7-/m0/s1
InChIKeyAOLWVFLQJQUFMW-BYRXKDITSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds

About (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one

(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one (PubChem CID 131111268) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
PubChem CID131111268
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
SMILESCC1C(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O/c1-5-6-2-3-7(4-6)8(5)9/h5-7H,2-4H2,1H3/t5?,6-,7-/m0/s1
InChIKeyAOLWVFLQJQUFMW-BYRXKDITSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(2R)-2-methyl-3-methylidenebicyclo[2.2.1]heptane
CID 91747572
(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906
3-(3-methylbuta-1,2-dienyl)bicyclo[2.2.1]heptan-2-one
CID 130037951
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
5-methyl-3-azabicyclo[5.2.1]decan-10-one
CID 143710984
(3-oxo-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-methylpropanoate
CID 59602429
(Z)-N-diethoxyphosphoryl-3-methylbicyclo[2.2.1]heptan-2-imine
CID 6330264
(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 98112978
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
(1S,3S,4S,6R)-3,4-dimethyltricyclo[4.2.1.02,5]non-2(5)-ene
CID 101249321
7-hydroxybicyclo[3.2.1]octan-6-one
CID 15203399
bicyclo[1.1.1]pentan-2-one
CID 13356641

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one (CID 131111268) is (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one is CC1C(=O)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AOLWVFLQJQUFMW-BYRXKDITSA-N. The full InChI is InChI=1S/C8H12O/c1-5-6-2-3-7(4-6)8(5)9/h5-7H,2-4H2,1H3/t5?,6-,7-/m0/s1.
What are the key properties of (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 131111268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).