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

C14H23NO4 — CID 12036189

IUPAC[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(C)C=CCO1
InChIInChI=1S/C14H23NO4/c1-14(7-4-8-19-14)13(16)15-11(9-17-2)5-6-12(15)10-18-3/h4,7,11-12H,5-6,8-10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyJALMYFLHQIUVRI-OBJOEFQTSA-N
MW269.34 g/mol
LogP0.98
Rot. Bonds5

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

[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone (PubChem CID 12036189) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone
PubChem CID12036189
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(C)C=CCO1
InChIInChI=1S/C14H23NO4/c1-14(7-4-8-19-14)13(16)15-11(9-17-2)5-6-12(15)10-18-3/h4,7,11-12H,5-6,8-10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyJALMYFLHQIUVRI-OBJOEFQTSA-N
XLogP0.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.98
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-methyl-2H-furan-5-yl]methanone?
The IUPAC name of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone (CID 12036189) is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone.
What is the SMILES notation for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone?
The canonical SMILES for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone is COC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(C)C=CCO1.
What is the InChIKey of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone?
The InChIKey is JALMYFLHQIUVRI-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(7-4-8-19-14)13(16)15-11(9-17-2)5-6-12(15)10-18-3/h4,7,11-12H,5-6,8-10H2,1-3H3/t11-,12-,14-/m0/s1.
What are the key properties of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone?
[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-methyl-2H-furan-5-yl]methanone has a molecular weight of 269.34 g/mol, XLogP of 0.98, 5 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-methyl-2H-furan-5-yl]methanone is sourced from PubChem (CID 12036189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).