cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate

C9H14O3 — CID 15253094

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

About cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate

cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate (PubChem CID 15253094) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
PubChem CID15253094
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC[C@H]1C
InChIInChI=1S/C9H14O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyLPGXYGZNLBXGSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate (CID 15253094) is cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)CC[C@H]1C.
What is the InChIKey of cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is LPGXYGZNLBXGSA-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-9(11)8-6(2)4-5-7(8)10/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate?
cis-ethyl (1S,2R)-2-methyl-5-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 cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 15253094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).