[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone

C16H27NO4 — CID 15424599

IUPAC[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone
SMILESCC[C@]1(C(=O)N2[C@H](COC)CC[C@H]2COC)OCC=C1C
InChIInChI=1S/C16H27NO4/c1-5-16(12(2)8-9-21-16)15(18)17-13(10-19-3)6-7-14(17)11-20-4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyFLPAJSXOKNQNLL-DZKIICNBSA-N
MW297.39 g/mol
LogP1.76
Rot. Bonds6

About [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone

[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone (PubChem CID 15424599) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone
PubChem CID15424599
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone
SMILESCC[C@]1(C(=O)N2[C@H](COC)CC[C@H]2COC)OCC=C1C
InChIInChI=1S/C16H27NO4/c1-5-16(12(2)8-9-21-16)15(18)17-13(10-19-3)6-7-14(17)11-20-4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyFLPAJSXOKNQNLL-DZKIICNBSA-N
XLogP1.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone?
The IUPAC name of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone (CID 15424599) is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone.
What is the SMILES notation for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone?
The canonical SMILES for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone is CC[C@]1(C(=O)N2[C@H](COC)CC[C@H]2COC)OCC=C1C.
What is the InChIKey of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone?
The InChIKey is FLPAJSXOKNQNLL-DZKIICNBSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-16(12(2)8-9-21-16)15(18)17-13(10-19-3)6-7-14(17)11-20-4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-,16-/m0/s1.
What are the key properties of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone?
[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone has a molecular weight of 297.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-ethyl-4-methyl-2H-furan-5-yl]methanone is sourced from PubChem (CID 15424599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).