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

C20H24N2O2 — CID 110203326

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C20H24N2O2/c23-15-17-13-22(14-18(17)19-10-4-5-12-21-19)20(24)11-6-9-16-7-2-1-3-8-16/h1-5,7-8,10,12,17-18,23H,6,9,11,13-15H2/t17-,18+/m0/s1
InChIKeyMXMJPPHHBGCZJR-ZWKOTPCHSA-N
MW324.42 g/mol
LogP2.64
Rot. Bonds6

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

1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 110203326) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID110203326
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C20H24N2O2/c23-15-17-13-22(14-18(17)19-10-4-5-12-21-19)20(24)11-6-9-16-7-2-1-3-8-16/h1-5,7-8,10,12,17-18,23H,6,9,11,13-15H2/t17-,18+/m0/s1
InChIKeyMXMJPPHHBGCZJR-ZWKOTPCHSA-N
XLogP2.64
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.64
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-phenylbutan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one (CID 110203326) is 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)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-phenylbutan-1-one?
The InChIKey is MXMJPPHHBGCZJR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-15-17-13-22(14-18(17)19-10-4-5-12-21-19)20(24)11-6-9-16-7-2-1-3-8-16/h1-5,7-8,10,12,17-18,23H,6,9,11,13-15H2/t17-,18+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 324.42 g/mol, XLogP of 2.64, 6 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-phenylbutan-1-one is sourced from PubChem (CID 110203326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).