3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid

C13H22O4 — CID 67442387

IUPAC3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
SMILESCOC(=O)[C@H]1CC[C@](C)(CCC(=O)O)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2)9(11(16)17-4)5-7-13(12,3)8-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)/t9-,13-/m1/s1
InChIKeyVRQNJFJNCYGQPV-NOZJJQNGSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds4

About 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid

3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid (PubChem CID 67442387) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
PubChem CID67442387
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
SMILESCOC(=O)[C@H]1CC[C@](C)(CCC(=O)O)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2)9(11(16)17-4)5-7-13(12,3)8-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)/t9-,13-/m1/s1
InChIKeyVRQNJFJNCYGQPV-NOZJJQNGSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid?
The IUPAC name of 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid (CID 67442387) is 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid is COC(=O)[C@H]1CC[C@](C)(CCC(=O)O)C1(C)C.
What is the InChIKey of 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid?
The InChIKey is VRQNJFJNCYGQPV-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2)9(11(16)17-4)5-7-13(12,3)8-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)/t9-,13-/m1/s1.
What are the key properties of 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid?
3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid is sourced from PubChem (CID 67442387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).