(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

C14H20N2O2 — CID 119313373

IUPAC(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(C(=O)[C@H](C)N)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-10(15)14(17)16-8-7-12(9-16)11-3-5-13(18-2)6-4-11/h3-6,10,12H,7-9,15H2,1-2H3/t10-,12?/m0/s1
InChIKeyJLFFMSNCVGYJLH-NUHJPDEHSA-N
MW248.33 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119313373) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119313373
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(C(=O)[C@H](C)N)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-10(15)14(17)16-8-7-12(9-16)11-3-5-13(18-2)6-4-11/h3-6,10,12H,7-9,15H2,1-2H3/t10-,12?/m0/s1
InChIKeyJLFFMSNCVGYJLH-NUHJPDEHSA-N
XLogP1.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 100645710
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(2R)-2-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270091
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
CID 121146998
N-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 110913057
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119766023
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124687783
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124687784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 119313373) is (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(C2CCN(C(=O)[C@H](C)N)C2)cc1.
What is the InChIKey of (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JLFFMSNCVGYJLH-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(15)14(17)16-8-7-12(9-16)11-3-5-13(18-2)6-4-11/h3-6,10,12H,7-9,15H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119313373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).