methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate

C13H22O3 — CID 56595629

IUPACmethyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-9(2)11-6-5-10(3)13(11,7-8-14)12(15)16-4/h8-11H,5-7H2,1-4H3/t10-,11-,13-/m1/s1
InChIKeyBXSUTQHNTHEWPD-NQBHXWOUSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds4

About methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate

methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 56595629) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate
PubChem CID56595629
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-9(2)11-6-5-10(3)13(11,7-8-14)12(15)16-4/h8-11H,5-7H2,1-4H3/t10-,11-,13-/m1/s1
InChIKeyBXSUTQHNTHEWPD-NQBHXWOUSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate (CID 56595629) is methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate is COC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is BXSUTQHNTHEWPD-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)11-6-5-10(3)13(11,7-8-14)12(15)16-4/h8-11H,5-7H2,1-4H3/t10-,11-,13-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate?
methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-methyl-1-(2-oxoethyl)-5-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 56595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).