3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid

C13H20O3 — CID 7054562

IUPAC3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CCC(=O)O
InChIInChI=1S/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9-,13+/m0/s1
InChIKeyMZKZHXRZHFXJPH-MWODSPESSA-N
MW224.30 g/mol
LogP2.49
Rot. Bonds3

About 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid

3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 7054562) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID7054562
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CCC(=O)O
InChIInChI=1S/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9-,13+/m0/s1
InChIKeyMZKZHXRZHFXJPH-MWODSPESSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
CID 98102336
(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
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
CID 124767976
(1R,3R,4R)-3-(ethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053601
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid (CID 7054562) is 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is MZKZHXRZHFXJPH-MWODSPESSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9-,13+/m0/s1.
What are the key properties of 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid?
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 7054562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).