(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid

C11H18O4 — CID 15539261

IUPAC(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@H](C(=O)O)[C@@H](C)C1(C)C
InChIInChI=1S/C11H18O4/c1-6-7(9(12)13)5-8(10(14)15-4)11(6,2)3/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyCYOZPPMSSSDWBU-GJMOJQLCSA-N
MW214.26 g/mol
LogP1.54
Rot. Bonds2

About (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid

(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 15539261) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID15539261
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@H](C(=O)O)[C@@H](C)C1(C)C
InChIInChI=1S/C11H18O4/c1-6-7(9(12)13)5-8(10(14)15-4)11(6,2)3/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyCYOZPPMSSSDWBU-GJMOJQLCSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid (CID 15539261) is (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid is COC(=O)[C@H]1C[C@H](C(=O)O)[C@@H](C)C1(C)C.
What is the InChIKey of (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CYOZPPMSSSDWBU-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-7(9(12)13)5-8(10(14)15-4)11(6,2)3/h6-8H,5H2,1-4H3,(H,12,13)/t6-,7+,8-/m1/s1.
What are the key properties of (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid?
(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 15539261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).