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

C11H18O4 — CID 134860270

IUPACethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@H]1CC
InChIInChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8-,11-/m0/s1
InChIKeyNVQNYHHHHYRNLX-LAEOZQHASA-N
MW214.26 g/mol
LogP0.92
Rot. Bonds3

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

ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (PubChem CID 134860270) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
PubChem CID134860270
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@H]1CC
InChIInChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8-,11-/m0/s1
InChIKeyNVQNYHHHHYRNLX-LAEOZQHASA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
CID 101493382
ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 134844033
trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
CID 134844034
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872457
cis-(1R,2R)-2-[(2R,3S)-3-hydroxybutan-2-yl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872468
1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate
CID 138984765
(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
CID 138984766
ethyl (1S,2R,4S)-4-hydroxy-4-methyl-3-oxo-2-propylcyclopentane-1-carboxylate
CID 154713825
ethyl (1R,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
CID 154715078
ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-3-oxo-4-propylcyclopentane-1-carboxylate
CID 154715226
ethyl (1S,2R,4S)-4-hydroxy-4-methyl-3-oxo-2-propan-2-ylcyclopentane-1-carboxylate
CID 154716152
methyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 154716426

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (CID 134860270) is ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@H]1CC.
What is the InChIKey of ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is NVQNYHHHHYRNLX-LAEOZQHASA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8-,11-/m0/s1.
What are the key properties of ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134860270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).