1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one

C15H22N2O2 — CID 119413028

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
SMILESCC(CCOc1ccccc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)17-9-7-13(16)11-17)8-10-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3/t12?,13-/m1/s1
InChIKeyZCSJBLZDQNLDMN-ZGTCLIOFSA-N
MW262.35 g/mol
LogP1.65
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one (PubChem CID 119413028) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
PubChem CID119413028
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
SMILESCC(CCOc1ccccc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)17-9-7-13(16)11-17)8-10-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3/t12?,13-/m1/s1
InChIKeyZCSJBLZDQNLDMN-ZGTCLIOFSA-N
XLogP1.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 119541976
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
(2S)-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-2-carboxamide
CID 95905191
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
1-(2-methyl-4-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 119176352
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one (CID 119413028) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one is CC(CCOc1ccccc1)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The InChIKey is ZCSJBLZDQNLDMN-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(15(18)17-9-7-13(16)11-17)8-10-19-14-5-3-2-4-6-14/h2-6,12-13H,7-11,16H2,1H3/t12?,13-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one is sourced from PubChem (CID 119413028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).