1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone

C10H16O — CID 131122993

IUPAC1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@@]1(C)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-7(11)10(2)6-8-3-4-9(10)5-8/h8-9H,3-6H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyMPTMBQUJFYZBJI-KXUCPTDWSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds1

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

1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 131122993) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID131122993
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@@]1(C)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-7(11)10(2)6-8-3-4-9(10)5-8/h8-9H,3-6H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyMPTMBQUJFYZBJI-KXUCPTDWSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,3,6-trimethyl-6-bicyclo[3.2.1]octanyl)ethanone
CID 123180070
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
(1R,2R,4R)-N,N,2-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 98511309
(1S,2S,4R)-N-carbamoyl-2-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 21152855
2-[(2-methylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetic acid
CID 166247680
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
1-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propan-2-one
CID 130036822
1-(4-hydroxy-4-methyl-1-adamantyl)ethanone
CID 122499390
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
CID 70028807
(1S,2S,4R)-2-methylbicyclo[2.2.1]heptan-2-amine
CID 131148084
2-(cyclopentylmethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739545

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 131122993) is 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)[C@@]1(C)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is MPTMBQUJFYZBJI-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H16O/c1-7(11)10(2)6-8-3-4-9(10)5-8/h8-9H,3-6H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 152.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 131122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).