[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate

C14H24O2 — CID 6545759

IUPAC[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CC[C@]1(C)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H24O2/c1-10(16-11(2)15)6-7-14(3)9-12-4-5-13(14)8-12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyMFFLPKASHKZTTJ-AHLTXXRQSA-N
MW224.34 g/mol
LogP3.54
Rot. Bonds4

About [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate

[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate (PubChem CID 6545759) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
PubChem CID6545759
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CC[C@]1(C)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H24O2/c1-10(16-11(2)15)6-7-14(3)9-12-4-5-13(14)8-12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyMFFLPKASHKZTTJ-AHLTXXRQSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate with MolForge

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Related Compounds

2-methyl-2-propylbicyclo[2.2.1]heptane
CID 20587119
3-(2-methyl-2-bicyclo[2.2.1]heptanyl)propan-1-ol
CID 168807164
[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
CID 10755078
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 131122993
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2-propan-2-ylbicyclo[2.2.1]heptan-2-ol
CID 12648920
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane
CID 91122013
1-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propan-2-one
CID 130036822
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
CID 89448612
azane;pentan-2-yl acetate
CID 174372937

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate?
The IUPAC name of [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate (CID 6545759) is [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate is CC(=O)O[C@@H](C)CC[C@]1(C)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate?
The InChIKey is MFFLPKASHKZTTJ-AHLTXXRQSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(16-11(2)15)6-7-14(3)9-12-4-5-13(14)8-12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13-,14+/m0/s1.
What are the key properties of [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate?
[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate has a molecular weight of 224.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate is sourced from PubChem (CID 6545759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).