trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C14H22O5 — CID 154722049

IUPACtrans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CCC(C)=O)C(=O)CC[C@@H]1[C@H](C)OC
InChIInChI=1S/C14H22O5/c1-9(15)7-8-14(13(17)19-4)11(10(2)18-3)5-6-12(14)16/h10-11H,5-8H2,1-4H3/t10-,11+,14-/m0/s1
InChIKeyHSISWLBMSHVZSL-WDMOLILDSA-N
MW270.32 g/mol
LogP1.53
Rot. Bonds6

About trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 154722049) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID154722049
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametrans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CCC(C)=O)C(=O)CC[C@@H]1[C@H](C)OC
InChIInChI=1S/C14H22O5/c1-9(15)7-8-14(13(17)19-4)11(10(2)18-3)5-6-12(14)16/h10-11H,5-8H2,1-4H3/t10-,11+,14-/m0/s1
InChIKeyHSISWLBMSHVZSL-WDMOLILDSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 154722049) is trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is COC(=O)[C@]1(CCC(C)=O)C(=O)CC[C@@H]1[C@H](C)OC.
What is the InChIKey of trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is HSISWLBMSHVZSL-WDMOLILDSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(15)7-8-14(13(17)19-4)11(10(2)18-3)5-6-12(14)16/h10-11H,5-8H2,1-4H3/t10-,11+,14-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 154722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).