cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

C16H22N2O2 — CID 110202646

IUPACcyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H22N2O2/c19-11-14-9-18(16(20)13-3-1-2-4-13)10-15(14)12-5-7-17-8-6-12/h5-8,13-15,19H,1-4,9-11H2/t14-,15-/m0/s1
InChIKeyPMMVYBZCQKVWNG-GJZGRUSLSA-N
MW274.36 g/mol
LogP1.81
Rot. Bonds3

About cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone

cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 110202646) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID110202646
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namecyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H22N2O2/c19-11-14-9-18(16(20)13-3-1-2-4-13)10-15(14)12-5-7-17-8-6-12/h5-8,13-15,19H,1-4,9-11H2/t14-,15-/m0/s1
InChIKeyPMMVYBZCQKVWNG-GJZGRUSLSA-N
XLogP1.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 110202646) is cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is PMMVYBZCQKVWNG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-11-14-9-18(16(20)13-3-1-2-4-13)10-15(14)12-5-7-17-8-6-12/h5-8,13-15,19H,1-4,9-11H2/t14-,15-/m0/s1.
What are the key properties of cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone?
cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 274.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110202646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).