1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone

C16H26N2O3 — CID 72909988

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N(C)C)C1
InChIInChI=1S/C16H26N2O3/c1-5-8-20-11-16(19)18-9-13(14(10-18)17(3)4)15-7-6-12(2)21-15/h6-7,13-14H,5,8-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyDSZFYOIIIRYMIC-KBPBESRZSA-N
MW294.40 g/mol
LogP1.87
Rot. Bonds6

About 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone

1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone (PubChem CID 72909988) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone
PubChem CID72909988
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N(C)C)C1
InChIInChI=1S/C16H26N2O3/c1-5-8-20-11-16(19)18-9-13(14(10-18)17(3)4)15-7-6-12(2)21-15/h6-7,13-14H,5,8-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyDSZFYOIIIRYMIC-KBPBESRZSA-N
XLogP1.87
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone (CID 72909988) is 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1C[C@H](c2ccc(C)o2)[C@@H](N(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone?
The InChIKey is DSZFYOIIIRYMIC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-8-20-11-16(19)18-9-13(14(10-18)17(3)4)15-7-6-12(2)21-15/h6-7,13-14H,5,8-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone?
1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone has a molecular weight of 294.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 72909988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).