1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C16H24N2O2 — CID 133122728

IUPAC1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCCC[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1N
InChIInChI=1S/C16H24N2O2/c1-2-3-14-9-18(10-15(14)17)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11,17H2,1H3/t14-,15-/m1/s1
InChIKeyUQFPGYGURMSSRD-HUUCEWRRSA-N
MW276.38 g/mol
LogP1.31
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 133122728) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID133122728
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCCC[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1N
InChIInChI=1S/C16H24N2O2/c1-2-3-14-9-18(10-15(14)17)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11,17H2,1H3/t14-,15-/m1/s1
InChIKeyUQFPGYGURMSSRD-HUUCEWRRSA-N
XLogP1.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 154910051
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-(N-methylanilino)ethanone
CID 133133321
2-[4-(aminomethyl)phenyl]-1-(4-propylpiperidin-1-yl)ethanone
CID 63590690
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 133133676
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 72850063
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 56896554
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
CID 79868676

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 133122728) is 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is CCC[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1N.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is UQFPGYGURMSSRD-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-14-9-18(10-15(14)17)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11,17H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 133122728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).