[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate

C13H24O2 — CID 58945981

IUPAC[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC[C@H](C(C)(C)C)C1
InChIInChI=1S/C13H24O2/c1-9(2)12(14)15-11-7-6-10(8-11)13(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyWUXZUMBFRIXKLG-QWRGUYRKSA-N
MW212.33 g/mol
LogP3.40
Rot. Bonds2

About [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate

[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate (PubChem CID 58945981) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate
PubChem CID58945981
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1CC[C@H](C(C)(C)C)C1
InChIInChI=1S/C13H24O2/c1-9(2)12(14)15-11-7-6-10(8-11)13(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyWUXZUMBFRIXKLG-QWRGUYRKSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate?
The IUPAC name of [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate (CID 58945981) is [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate?
The canonical SMILES for [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CC[C@H](C(C)(C)C)C1.
What is the InChIKey of [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate?
The InChIKey is WUXZUMBFRIXKLG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24O2/c1-9(2)12(14)15-11-7-6-10(8-11)13(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate?
[(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate has a molecular weight of 212.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-tert-butylcyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 58945981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).