5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride

C18H22ClN3O2 — CID 120745692

IUPAC5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
SMILESCc1cc(=O)[nH]cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-12-7-17(22)20-9-15(12)18(23)21-10-14(8-19)16(11-21)13-5-3-2-4-6-13;/h2-7,9,14,16H,8,10-11,19H2,1H3,(H,20,22);1H/t14-,16+;/m1./s1
InChIKeyUJTLDVCRVFXMGR-XMZRARIVSA-N
MW347.85 g/mol
LogP1.92
Rot. Bonds3

About 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride

5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride (PubChem CID 120745692) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
PubChem CID120745692
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
SMILESCc1cc(=O)[nH]cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H21N3O2.ClH/c1-12-7-17(22)20-9-15(12)18(23)21-10-14(8-19)16(11-21)13-5-3-2-4-6-13;/h2-7,9,14,16H,8,10-11,19H2,1H3,(H,20,22);1H/t14-,16+;/m1./s1
InChIKeyUJTLDVCRVFXMGR-XMZRARIVSA-N
XLogP1.92
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 120744855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120750022
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 120742580
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 120743356
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
CID 120742357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride (CID 120745692) is 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride is Cc1cc(=O)[nH]cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride?
The InChIKey is UJTLDVCRVFXMGR-XMZRARIVSA-N. The full InChI is InChI=1S/C18H21N3O2.ClH/c1-12-7-17(22)20-9-15(12)18(23)21-10-14(8-19)16(11-21)13-5-3-2-4-6-13;/h2-7,9,14,16H,8,10-11,19H2,1H3,(H,20,22);1H/t14-,16+;/m1./s1.
What are the key properties of 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride?
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 120745692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).