1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone

C13H17NO2 — CID 169447957

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](CO)[C@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyAHYYDCAAWMKXAQ-OLZOCXBDSA-N
MW219.28 g/mol
LogP1.24
Rot. Bonds2

About 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone (PubChem CID 169447957) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone
PubChem CID169447957
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](CO)[C@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
InChIKeyAHYYDCAAWMKXAQ-OLZOCXBDSA-N
XLogP1.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone (CID 169447957) is 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](CO)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is AHYYDCAAWMKXAQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone?
1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 219.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 169447957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).