(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one

C16H24N2O2 — CID 124612140

IUPAC(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1C)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C16H24N2O2/c1-3-14(20-15-7-5-4-6-12(15)2)16(19)18-9-8-13(10-17)11-18/h4-7,13-14H,3,8-11,17H2,1-2H3/t13-,14+/m1/s1
InChIKeyBSLCTCMLORBGTD-KGLIPLIRSA-N
MW276.38 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one (PubChem CID 124612140) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
PubChem CID124612140
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1C)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C16H24N2O2/c1-3-14(20-15-7-5-4-6-12(15)2)16(19)18-9-8-13(10-17)11-18/h4-7,13-14H,3,8-11,17H2,1-2H3/t13-,14+/m1/s1
InChIKeyBSLCTCMLORBGTD-KGLIPLIRSA-N
XLogP1.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125148922
1-(4-aminopiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 119377005
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
2-(2-methylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 136561532
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one (CID 124612140) is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one is CC[C@H](Oc1ccccc1C)C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The InChIKey is BSLCTCMLORBGTD-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-14(20-15-7-5-4-6-12(15)2)16(19)18-9-8-13(10-17)11-18/h4-7,13-14H,3,8-11,17H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 124612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).