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

C13H21NO3 — CID 10561980

IUPAC[(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)[C@@]1(C)OCC=C1C
InChIInChI=1S/C13H21NO3/c1-10-6-8-17-13(10,2)12(15)14-7-4-5-11(14)9-16-3/h6,11H,4-5,7-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyUSPJGSUMRBSMSN-AAEUAGOBSA-N
MW239.31 g/mol
LogP1.36
Rot. Bonds3

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

[(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 10561980) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID10561980
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1CCCN1C(=O)[C@@]1(C)OCC=C1C
InChIInChI=1S/C13H21NO3/c1-10-6-8-17-13(10,2)12(15)14-7-4-5-11(14)9-16-3/h6,11H,4-5,7-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyUSPJGSUMRBSMSN-AAEUAGOBSA-N
XLogP1.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
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 [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 10561980) is [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1CCCN1C(=O)[C@@]1(C)OCC=C1C.
What is the InChIKey of [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is USPJGSUMRBSMSN-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-6-8-17-13(10,2)12(15)14-7-4-5-11(14)9-16-3/h6,11H,4-5,7-9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 239.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4,5-dimethyl-2H-furan-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10561980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).