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

C16H24N2O2 — CID 110203321

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)6-7-16(20)18-9-13(11-19)14(10-18)15-5-3-4-8-17-15/h3-5,8,12-14,19H,6-7,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyCZKPHLOXKVMAHI-UONOGXRCSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds5

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

1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 110203321) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID110203321
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C16H24N2O2/c1-12(2)6-7-16(20)18-9-13(11-19)14(10-18)15-5-3-4-8-17-15/h3-5,8,12-14,19H,6-7,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyCZKPHLOXKVMAHI-UONOGXRCSA-N
XLogP2.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one (CID 110203321) is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is CZKPHLOXKVMAHI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)6-7-16(20)18-9-13(11-19)14(10-18)15-5-3-4-8-17-15/h3-5,8,12-14,19H,6-7,9-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one?
1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 110203321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).