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

C15H22N2O2 — CID 107217869

IUPAC(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H22N2O2/c16-14(9-8-12-5-2-1-3-6-12)15(19)17-10-4-7-13(17)11-18/h1-3,5-6,13-14,18H,4,7-11,16H2/t13-,14+/m1/s1
InChIKeyUUVRHARGJYWCIY-KGLIPLIRSA-N
MW262.35 g/mol
LogP0.93
Rot. Bonds5

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

(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 107217869) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID107217869
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@@H](CCc1ccccc1)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C15H22N2O2/c16-14(9-8-12-5-2-1-3-6-12)15(19)17-10-4-7-13(17)11-18/h1-3,5-6,13-14,18H,4,7-11,16H2/t13-,14+/m1/s1
InChIKeyUUVRHARGJYWCIY-KGLIPLIRSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
2-amino-1-(2-benzylpyrrolidin-1-yl)hexan-1-one
CID 60938876
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
2-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62478502
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 140522783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 107217869) is (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is UUVRHARGJYWCIY-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-14(9-8-12-5-2-1-3-6-12)15(19)17-10-4-7-13(17)11-18/h1-3,5-6,13-14,18H,4,7-11,16H2/t13-,14+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 0.93, 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-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 107217869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).