(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C15H22N2O2 — CID 104984754

IUPAC(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C15H22N2O2/c16-14(7-6-12-4-2-1-3-5-12)15(19)17-9-8-13(10-17)11-18/h1-5,13-14,18H,6-11,16H2/t13?,14-/m0/s1
InChIKeyHWHHHMOBJHEHIX-KZUDCZAMSA-N
MW262.35 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 104984754) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID104984754
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C15H22N2O2/c16-14(7-6-12-4-2-1-3-5-12)15(19)17-9-8-13(10-17)11-18/h1-5,13-14,18H,6-11,16H2/t13?,14-/m0/s1
InChIKeyHWHHHMOBJHEHIX-KZUDCZAMSA-N
XLogP0.79
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 112624987
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
4-[(2S)-2-amino-4-phenylbutanoyl]morpholine-2-carboxylic acid
CID 104984264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 104984754) is (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is N[C@@H](CCc1ccccc1)C(=O)N1CCC(CO)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HWHHHMOBJHEHIX-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-14(7-6-12-4-2-1-3-5-12)15(19)17-9-8-13(10-17)11-18/h1-5,13-14,18H,6-11,16H2/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 104984754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).