[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H19NO3 — CID 10680718

IUPAC[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC1=CCO[C@@]1(C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H19NO3/c1-9-5-7-16-12(9,2)11(15)13-6-3-4-10(13)8-14/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyUSEUBSULYCFWCI-CMPLNLGQSA-N
MW225.29 g/mol
LogP0.70
Rot. Bonds2

About [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 10680718) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID10680718
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC1=CCO[C@@]1(C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H19NO3/c1-9-5-7-16-12(9,2)11(15)13-6-3-4-10(13)8-14/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyUSEUBSULYCFWCI-CMPLNLGQSA-N
XLogP0.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 10680718) is [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC1=CCO[C@@]1(C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is USEUBSULYCFWCI-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-5-7-16-12(9,2)11(15)13-6-3-4-10(13)8-14/h5,10,14H,3-4,6-8H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 225.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10680718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).