trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate

C13H22O4 — CID 14958532

IUPACtrans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C[C@H]1CCC[C@]1(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-16-11(14)9-10-7-6-8-13(10,3)12(15)17-5-2/h10H,4-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyQKVVGHSWHZIOEQ-MFKMUULPSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds5

About trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate

trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate (PubChem CID 14958532) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
PubChem CID14958532
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametrans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C[C@H]1CCC[C@]1(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-16-11(14)9-10-7-6-8-13(10,3)12(15)17-5-2/h10H,4-9H2,1-3H3/t10-,13+/m1/s1
InChIKeyQKVVGHSWHZIOEQ-MFKMUULPSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(1,4-dioxospiro[4.5]decan-10-yl)acetate
CID 101195037
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl 2-[(2-amino-1-methylcyclopentanecarbonyl)-(2-methylpropyl)amino]acetate
CID 82764089
ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
CID 102298649
ethyl 1-amino-2-[2-(2-ethoxyethoxy)ethyl]cyclopentane-1-carboxylate
CID 79581836
ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 2-(3,3-dimethylpiperidin-4-yl)acetate;hydrochloride
CID 132992939
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate (CID 14958532) is trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate is CCOC(=O)C[C@H]1CCC[C@]1(C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate?
The InChIKey is QKVVGHSWHZIOEQ-MFKMUULPSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-16-11(14)9-10-7-6-8-13(10,3)12(15)17-5-2/h10H,4-9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate?
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 14958532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).