2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone

C18H24N2O2 — CID 110203314

IUPAC2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H24N2O2/c21-13-15-11-20(12-16(15)17-8-4-5-9-19-17)18(22)10-14-6-2-1-3-7-14/h4-6,8-9,15-16,21H,1-3,7,10-13H2/t15-,16+/m0/s1
InChIKeyJWSIAQCHQPFLQY-JKSUJKDBSA-N
MW300.40 g/mol
LogP2.51
Rot. Bonds4

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

2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 110203314) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
PubChem CID110203314
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H24N2O2/c21-13-15-11-20(12-16(15)17-8-4-5-9-19-17)18(22)10-14-6-2-1-3-7-14/h4-6,8-9,15-16,21H,1-3,7,10-13H2/t15-,16+/m0/s1
InChIKeyJWSIAQCHQPFLQY-JKSUJKDBSA-N
XLogP2.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone (CID 110203314) is 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone is O=C(CC1=CCCCC1)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is JWSIAQCHQPFLQY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-13-15-11-20(12-16(15)17-8-4-5-9-19-17)18(22)10-14-6-2-1-3-7-14/h4-6,8-9,15-16,21H,1-3,7,10-13H2/t15-,16+/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 300.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110203314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).