[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

C18H30N2O3 — CID 72870428

IUPAC[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCN(CC)Cc1cc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c(C)o1
InChIInChI=1S/C18H30N2O3/c1-7-19(8-2)10-14-9-15(13(3)23-14)16(21)20-11-17(4,5)18(6,22)12-20/h9,22H,7-8,10-12H2,1-6H3/t18-/m0/s1
InChIKeyBDLYEZJNDLZDII-SFHVURJKSA-N
MW322.45 g/mol
LogP2.66
Rot. Bonds5

About [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (PubChem CID 72870428) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
PubChem CID72870428
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCN(CC)Cc1cc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c(C)o1
InChIInChI=1S/C18H30N2O3/c1-7-19(8-2)10-14-9-15(13(3)23-14)16(21)20-11-17(4,5)18(6,22)12-20/h9,22H,7-8,10-12H2,1-6H3/t18-/m0/s1
InChIKeyBDLYEZJNDLZDII-SFHVURJKSA-N
XLogP2.66
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (CID 72870428) is [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is CCN(CC)Cc1cc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c(C)o1.
What is the InChIKey of [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The InChIKey is BDLYEZJNDLZDII-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-7-19(8-2)10-14-9-15(13(3)23-14)16(21)20-11-17(4,5)18(6,22)12-20/h9,22H,7-8,10-12H2,1-6H3/t18-/m0/s1.
What are the key properties of [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone has a molecular weight of 322.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylaminomethyl)-2-methylfuran-3-yl]-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72870428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).