1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one

C16H24N2O2 — CID 110202674

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H24N2O2/c1-4-16(2,3)15(20)18-9-13(11-19)14(10-18)12-5-7-17-8-6-12/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyFXGXHARBHKKGOR-KBPBESRZSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds4

About 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one

1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 110202674) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID110202674
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H24N2O2/c1-4-16(2,3)15(20)18-9-13(11-19)14(10-18)12-5-7-17-8-6-12/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyFXGXHARBHKKGOR-KBPBESRZSA-N
XLogP2.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one (CID 110202674) is 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is FXGXHARBHKKGOR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-16(2,3)15(20)18-9-13(11-19)14(10-18)12-5-7-17-8-6-12/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 110202674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).