2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid

C12H20O3 — CID 129374672

IUPAC2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@]2(CC(=O)O)CC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C12H20O3/c1-10(2)11(3)4-5-12(10,6-8(11)13)7-9(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/t8-,11-,12-/m0/s1
InChIKeyAALGVLMQGQLLPJ-UWJYBYFXSA-N
MW212.29 g/mol
LogP2.04
Rot. Bonds2

About 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 129374672) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID129374672
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@]2(CC(=O)O)CC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C12H20O3/c1-10(2)11(3)4-5-12(10,6-8(11)13)7-9(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/t8-,11-,12-/m0/s1
InChIKeyAALGVLMQGQLLPJ-UWJYBYFXSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
(1S,2S)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 130762416
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
CID 175429669
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonitrile
CID 18801984
2-[(3S)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid
CID 46227593
2-[1-[[(2,2-dimethylcyclopropanecarbonyl)amino]methyl]cyclobutyl]acetic acid
CID 107000485
[1-(carboxymethyl)-4,4-dimethylcyclohexyl]methylazanium chloride
CID 10776156
2-[1-(chloromethyl)cyclopropyl]acetic acid
CID 55302932
ethane;2-[1-(2-oxopropyl)cyclopentyl]acetic acid
CID 143530710
2-[1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 45260252
2-[1-[(2,2,5,5-tetramethyloxolan-3-yl)sulfonylmethyl]cyclopropyl]acetic acid
CID 114621387

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid (CID 129374672) is 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C)[C@@]2(CC(=O)O)CC[C@@]1(C)[C@@H](O)C2.
What is the InChIKey of 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is AALGVLMQGQLLPJ-UWJYBYFXSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)11(3)4-5-12(10,6-8(11)13)7-9(14)15/h8,13H,4-7H2,1-3H3,(H,14,15)/t8-,11-,12-/m0/s1.
What are the key properties of 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 129374672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).