ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate

C12H22O3 — CID 86678539

IUPACethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](CCO)C[C@H]1CC
InChIInChI=1S/C12H22O3/c1-3-10-7-9(5-6-13)8-11(10)12(14)15-4-2/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyJMQACUFRAAYOLU-AXFHLTTASA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds5

About ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate

ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate (PubChem CID 86678539) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate
PubChem CID86678539
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](CCO)C[C@H]1CC
InChIInChI=1S/C12H22O3/c1-3-10-7-9(5-6-13)8-11(10)12(14)15-4-2/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyJMQACUFRAAYOLU-AXFHLTTASA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate (CID 86678539) is ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](CCO)C[C@H]1CC.
What is the InChIKey of ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate?
The InChIKey is JMQACUFRAAYOLU-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22O3/c1-3-10-7-9(5-6-13)8-11(10)12(14)15-4-2/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate?
ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 86678539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).