1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

C16H24N2O2 — CID 72837396

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C16H24N2O2/c1-17(2)9-14-10-18(11-15(14)12-19)16(20)8-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyISZUMNSLLKFCOU-HUUCEWRRSA-N
MW276.38 g/mol
LogP0.86
Rot. Bonds5

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 72837396) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID72837396
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C16H24N2O2/c1-17(2)9-14-10-18(11-15(14)12-19)16(20)8-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyISZUMNSLLKFCOU-HUUCEWRRSA-N
XLogP0.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (CID 72837396) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is CN(C)C[C@@H]1CN(C(=O)Cc2ccccc2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ISZUMNSLLKFCOU-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)9-14-10-18(11-15(14)12-19)16(20)8-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 276.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 72837396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).