3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride

C21H24ClF2N3O — CID 120759804

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C2CCN(c3c(F)cccc3F)C2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23F2N3O.ClH/c22-17-7-4-8-18(23)20(17)26-10-9-19(21(26)27)25-12-15(11-24)16(13-25)14-5-2-1-3-6-14;/h1-8,15-16,19H,9-13,24H2;1H/t15-,16+,19?;/m1./s1
InChIKeyNKGVTYUKHGCQHZ-VJFLRZMESA-N
MW407.89 g/mol
LogP3.17
Rot. Bonds4

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120759804) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120759804
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C2CCN(c3c(F)cccc3F)C2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23F2N3O.ClH/c22-17-7-4-8-18(23)20(17)26-10-9-19(21(26)27)25-12-15(11-24)16(13-25)14-5-2-1-3-6-14;/h1-8,15-16,19H,9-13,24H2;1H/t15-,16+,19?;/m1./s1
InChIKeyNKGVTYUKHGCQHZ-VJFLRZMESA-N
XLogP3.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 120759279
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 120760329
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905150
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908410
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120761126
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-cyclopropylpyrrolidin-2-one;hydrochloride
CID 120761134
[(3R,4R)-1-(2,3-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766238
[(3R,4R)-1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759825
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 120761777
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride (CID 120759804) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride is Cl.NC[C@@H]1CN(C2CCN(c3c(F)cccc3F)C2=O)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is NKGVTYUKHGCQHZ-VJFLRZMESA-N. The full InChI is InChI=1S/C21H23F2N3O.ClH/c22-17-7-4-8-18(23)20(17)26-10-9-19(21(26)27)25-12-15(11-24)16(13-25)14-5-2-1-3-6-14;/h1-8,15-16,19H,9-13,24H2;1H/t15-,16+,19?;/m1./s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 407.89 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120759804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).