5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one

C21H26N2O3 — CID 126687098

IUPAC5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one
SMILESO=C(CN1C[C@@H](CCCc2ccccc2)[C@@H](CO)C1)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H26N2O3/c24-15-19-13-23(14-20(25)17-9-10-21(26)22-11-17)12-18(19)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-19,24H,4,7-8,12-15H2,(H,22,26)/t18-,19-/m1/s1
InChIKeyVKXMOHDNDBLQES-RTBURBONSA-N
MW354.45 g/mol
LogP2.12
Rot. Bonds8

About 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one

5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one (PubChem CID 126687098) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one
PubChem CID126687098
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one
SMILESO=C(CN1C[C@@H](CCCc2ccccc2)[C@@H](CO)C1)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H26N2O3/c24-15-19-13-23(14-20(25)17-9-10-21(26)22-11-17)12-18(19)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-19,24H,4,7-8,12-15H2,(H,22,26)/t18-,19-/m1/s1
InChIKeyVKXMOHDNDBLQES-RTBURBONSA-N
XLogP2.12
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one (CID 126687098) is 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one is O=C(CN1C[C@@H](CCCc2ccccc2)[C@@H](CO)C1)c1ccc(=O)[nH]c1.
What is the InChIKey of 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one?
The InChIKey is VKXMOHDNDBLQES-RTBURBONSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-15-19-13-23(14-20(25)17-9-10-21(26)22-11-17)12-18(19)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-19,24H,4,7-8,12-15H2,(H,22,26)/t18-,19-/m1/s1.
What are the key properties of 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one?
5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4S)-3-(hydroxymethyl)-4-(3-phenylpropyl)pyrrolidin-1-yl]acetyl]-1H-pyridin-2-one is sourced from PubChem (CID 126687098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).