1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one

C10H16O — CID 130026878

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
SMILESCCC(=O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-2-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyQECPUIYFMJTXKS-VGMNWLOBSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds2

About 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one (PubChem CID 130026878) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
PubChem CID130026878
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
SMILESCCC(=O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-2-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyQECPUIYFMJTXKS-VGMNWLOBSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

S-propyl bicyclo[2.2.1]heptane-2-carbothioate
CID 121296216
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-(azetidin-3-yl)-1-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 130494925
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
CID 165483852
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
CID 127006463
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one (CID 130026878) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one is CCC(=O)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one?
The InChIKey is QECPUIYFMJTXKS-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H16O/c1-2-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 2 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-bicyclo[2.2.1]heptanyl]propan-1-one is sourced from PubChem (CID 130026878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).