3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one

C15H22N2O2 — CID 107217984

IUPAC3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCC[C@H]1CO)C(N)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-11(14(16)12-6-3-2-4-7-12)15(19)17-9-5-8-13(17)10-18/h2-4,6-7,11,13-14,18H,5,8-10,16H2,1H3/t11?,13-,14?/m0/s1
InChIKeyRBAKREMRHVVMLH-QRMWWUJWSA-N
MW262.35 g/mol
LogP1.31
Rot. Bonds4

About 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one

3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one (PubChem CID 107217984) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
PubChem CID107217984
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCC[C@H]1CO)C(N)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-11(14(16)12-6-3-2-4-7-12)15(19)17-9-5-8-13(17)10-18/h2-4,6-7,11,13-14,18H,5,8-10,16H2,1H3/t11?,13-,14?/m0/s1
InChIKeyRBAKREMRHVVMLH-QRMWWUJWSA-N
XLogP1.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
3-amino-2-methyl-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119860004
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119897763
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 61408635

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one (CID 107217984) is 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one is CC(C(=O)N1CCC[C@H]1CO)C(N)c1ccccc1.
What is the InChIKey of 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one?
The InChIKey is RBAKREMRHVVMLH-QRMWWUJWSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(14(16)12-6-3-2-4-7-12)15(19)17-9-5-8-13(17)10-18/h2-4,6-7,11,13-14,18H,5,8-10,16H2,1H3/t11?,13-,14?/m0/s1.
What are the key properties of 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one?
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 107217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).