3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid

C12H16O4 — CID 129374717

IUPAC3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESC[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CCC(=O)O
InChIInChI=1S/C12H16O4/c1-11(6-4-8(13)14)7-3-5-12(11,2)10(16)9(7)15/h7H,3-6H2,1-2H3,(H,13,14)/t7-,11-,12+/m1/s1
InChIKeyHGJUJPUCZZMEQY-HFKOZYHYSA-N
MW224.26 g/mol
LogP1.43
Rot. Bonds3

About 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid

3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 129374717) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID129374717
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESC[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CCC(=O)O
InChIInChI=1S/C12H16O4/c1-11(6-4-8(13)14)7-3-5-12(11,2)10(16)9(7)15/h7H,3-6H2,1-2H3,(H,13,14)/t7-,11-,12+/m1/s1
InChIKeyHGJUJPUCZZMEQY-HFKOZYHYSA-N
XLogP1.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid with MolForge

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Related Compounds

2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374708
3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid
CID 124853169
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 6860848
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 162219278
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid (CID 129374717) is 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid is C[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CCC(=O)O.
What is the InChIKey of 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is HGJUJPUCZZMEQY-HFKOZYHYSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(6-4-8(13)14)7-3-5-12(11,2)10(16)9(7)15/h7H,3-6H2,1-2H3,(H,13,14)/t7-,11-,12+/m1/s1.
What are the key properties of 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid?
3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 129374717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).