methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate

C14H22O3 — CID 15463308

IUPACmethyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C[C@H]1C(=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H22O3/c1-8(13(16)17-4)5-10-11-6-9(7-12(10)15)14(11,2)3/h8-11H,5-7H2,1-4H3/t8?,9-,10-,11+/m1/s1
InChIKeyAHMSJNLUWSONDN-OCPDBYLZSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds3

About methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate

methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate (PubChem CID 15463308) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate
PubChem CID15463308
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C[C@H]1C(=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H22O3/c1-8(13(16)17-4)5-10-11-6-9(7-12(10)15)14(11,2)3/h8-11H,5-7H2,1-4H3/t8?,9-,10-,11+/m1/s1
InChIKeyAHMSJNLUWSONDN-OCPDBYLZSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate with MolForge

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Related Compounds

(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
CID 10867520
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
methyl 2-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 70588609
methyl (2S)-3-(6,6-dimethyl-2-oxopiperidin-3-yl)-2-methylpropanoate
CID 167608778
methyl 3-(2,5-dioxoimidazolidin-4-yl)-2-methylpropanoate
CID 137467945
(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
CID 14352708
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
CID 160583363
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
N-[(7,7-dimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl)methylsulfonyl]-2-methylbutanamide
CID 58108224
methyl (2S)-2-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 146651708

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate (CID 15463308) is methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate is COC(=O)C(C)C[C@H]1C(=O)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate?
The InChIKey is AHMSJNLUWSONDN-OCPDBYLZSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(13(16)17-4)5-10-11-6-9(7-12(10)15)14(11,2)3/h8-11H,5-7H2,1-4H3/t8?,9-,10-,11+/m1/s1.
What are the key properties of methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate?
methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate is sourced from PubChem (CID 15463308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).