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

C17H29NO4 — CID 12061106

IUPAC[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(CC(C)C)C=CCO1
InChIInChI=1S/C17H29NO4/c1-13(2)10-17(8-5-9-22-17)16(19)18-14(11-20-3)6-7-15(18)12-21-4/h5,8,13-15H,6-7,9-12H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyQLLCFOSOAYAJFU-YQQAZPJKSA-N
MW311.42 g/mol
LogP2.01
Rot. Bonds7

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

[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone (PubChem CID 12061106) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone
PubChem CID12061106
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone
SMILESCOC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(CC(C)C)C=CCO1
InChIInChI=1S/C17H29NO4/c1-13(2)10-17(8-5-9-22-17)16(19)18-14(11-20-3)6-7-15(18)12-21-4/h5,8,13-15H,6-7,9-12H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyQLLCFOSOAYAJFU-YQQAZPJKSA-N
XLogP2.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.01
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-(2-methylpropyl)-2H-furan-5-yl]methanone?
The IUPAC name of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone (CID 12061106) is [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone.
What is the SMILES notation for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone?
The canonical SMILES for [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone is COC[C@@H]1CC[C@@H](COC)N1C(=O)[C@]1(CC(C)C)C=CCO1.
What is the InChIKey of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone?
The InChIKey is QLLCFOSOAYAJFU-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13(2)10-17(8-5-9-22-17)16(19)18-14(11-20-3)6-7-15(18)12-21-4/h5,8,13-15H,6-7,9-12H2,1-4H3/t14-,15-,17+/m0/s1.
What are the key properties of [(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone?
[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-[(5S)-5-(2-methylpropyl)-2H-furan-5-yl]methanone has a molecular weight of 311.42 g/mol, XLogP of 2.01, 7 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-(2-methylpropyl)-2H-furan-5-yl]methanone is sourced from PubChem (CID 12061106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).