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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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).