3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one

C18H21N3O2 — CID 120742435

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C18H21N3O2/c1-20-9-5-8-15(17(20)22)18(23)21-11-14(10-19)16(12-21)13-6-3-2-4-7-13/h2-9,14,16H,10-12,19H2,1H3/t14-,16+/m1/s1
InChIKeyQGRDYPBYPPVDTH-ZBFHGGJFSA-N
MW311.39 g/mol
LogP1.20
Rot. Bonds3

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 120742435) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
PubChem CID120742435
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C18H21N3O2/c1-20-9-5-8-15(17(20)22)18(23)21-11-14(10-19)16(12-21)13-6-3-2-4-7-13/h2-9,14,16H,10-12,19H2,1H3/t14-,16+/m1/s1
InChIKeyQGRDYPBYPPVDTH-ZBFHGGJFSA-N
XLogP1.20
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120742441
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
CID 120741789
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 120745693
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 120744855
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 120745755
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one (CID 120742435) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one is Cn1cccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1=O.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is QGRDYPBYPPVDTH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-9-5-8-15(17(20)22)18(23)21-11-14(10-19)16(12-21)13-6-3-2-4-7-13/h2-9,14,16H,10-12,19H2,1H3/t14-,16+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 311.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 120742435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).