1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C18H28N2O2 — CID 72940228

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCN(C)C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O2/c1-19(2)11-16-12-20(13-17(16)14-21)18(22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyWSGNIHGKIHZVBC-IAGOWNOFSA-N
MW304.43 g/mol
LogP1.64
Rot. Bonds7

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

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 72940228) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID72940228
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCN(C)C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C18H28N2O2/c1-19(2)11-16-12-20(13-17(16)14-21)18(22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyWSGNIHGKIHZVBC-IAGOWNOFSA-N
XLogP1.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
CID 171142649
1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 171143577
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 70783318
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
4-(4-chlorophenyl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72931314
4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72872944
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 70770529

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 72940228) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is CN(C)C[C@@H]1CN(C(=O)CCCc2ccccc2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is WSGNIHGKIHZVBC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-19(2)11-16-12-20(13-17(16)14-21)18(22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 304.43 g/mol, XLogP of 1.64, 7 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]-4-phenylbutan-1-one is sourced from PubChem (CID 72940228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).