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

C9H14O3 — CID 57027626

IUPACtrans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
SMILESCC[C@@H]1CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O3/c1-3-6-4-7(10)5-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyRBAWPMAOFQBSGX-SVRRBLITSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

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

trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate (PubChem CID 57027626) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
PubChem CID57027626
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametrans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
SMILESCC[C@@H]1CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O3/c1-3-6-4-7(10)5-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyRBAWPMAOFQBSGX-SVRRBLITSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 163993151
ethyl (1R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 166968043
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
ethyl 2-ethyl-4-oxocyclopentane-1-carboxylate;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate
CID 157498788
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
cis-methyl (1R,2S)-2-amino-4-methylidenecyclopentane-1-carboxylate;hydrochloride
CID 45262154
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate (CID 57027626) is trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate is CC[C@@H]1CC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate?
The InChIKey is RBAWPMAOFQBSGX-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-6-4-7(10)5-8(6)9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate?
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 57027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).