methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate

C13H20O3 — CID 124528585

IUPACmethyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C13H20O3/c1-12(7-5-11(15)16-3)9-4-6-13(12,2)10(14)8-9/h9H,4-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyUNJPZBCQPIYUEJ-BIMULSAOSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate

methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 124528585) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID124528585
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C13H20O3/c1-12(7-5-11(15)16-3)9-4-6-13(12,2)10(14)8-9/h9H,4-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyUNJPZBCQPIYUEJ-BIMULSAOSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Related Compounds

(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate
CID 170691443
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
7,7-bis(hydroxymethyl)-1-methylbicyclo[2.2.1]heptan-2-one
CID 150051827
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7140234
3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid
CID 124853169
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
(1S,4R,7R)-1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid
CID 98550073
N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 16681770
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate (CID 124528585) is methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate is COC(=O)CC[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)C2.
What is the InChIKey of methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is UNJPZBCQPIYUEJ-BIMULSAOSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(7-5-11(15)16-3)9-4-6-13(12,2)10(14)8-9/h9H,4-8H2,1-3H3/t9-,12+,13-/m0/s1.
What are the key properties of methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate?
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 124528585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).