methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate

C10H16O4 — CID 154716426

IUPACmethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-6-7(9(12)14-3)5-10(2,13)8(6)11/h6-7,13H,4-5H2,1-3H3/t6-,7+,10+/m1/s1
InChIKeyKKGQZVIRECLZKC-FWWHASMVSA-N
MW200.23 g/mol
LogP0.53
Rot. Bonds2

About methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate

methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (PubChem CID 154716426) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
PubChem CID154716426
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-6-7(9(12)14-3)5-10(2,13)8(6)11/h6-7,13H,4-5H2,1-3H3/t6-,7+,10+/m1/s1
InChIKeyKKGQZVIRECLZKC-FWWHASMVSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (CID 154716426) is methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is CC[C@H]1C(=O)[C@@](C)(O)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is KKGQZVIRECLZKC-FWWHASMVSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-7(9(12)14-3)5-10(2,13)8(6)11/h6-7,13H,4-5H2,1-3H3/t6-,7+,10+/m1/s1.
What are the key properties of methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 154716426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).