1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

C15H17ClF2N2O3 — CID 119905150

IUPAC1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)C1
InChIInChI=1S/C15H16F2N2O3.ClH/c16-10-2-1-3-11(17)13(10)19-7-5-12(14(19)20)18-6-4-9(8-18)15(21)22;/h1-3,9,12H,4-8H2,(H,21,22);1H
InChIKeyCTHGHBVBQXSZDD-UHFFFAOYSA-N
MW346.76 g/mol
LogP1.90
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119905150) has the molecular formula C15H17ClF2N2O3 and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119905150
Molecular FormulaC15H17ClF2N2O3
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Name1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)C1
InChIInChI=1S/C15H16F2N2O3.ClH/c16-10-2-1-3-11(17)13(10)19-7-5-12(14(19)20)18-6-4-9(8-18)15(21)22;/h1-3,9,12H,4-8H2,(H,21,22);1H
InChIKeyCTHGHBVBQXSZDD-UHFFFAOYSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908410
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(2,6-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120759804
6-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-1-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 136563015
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944389
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
2-(cyclopropylmethylamino)-N-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119814077
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 120760329
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119905150) is 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(C2CCN(c3c(F)cccc3F)C2=O)C1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is CTHGHBVBQXSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3.ClH/c16-10-2-1-3-11(17)13(10)19-7-5-12(14(19)20)18-6-4-9(8-18)15(21)22;/h1-3,9,12H,4-8H2,(H,21,22);1H.
What are the key properties of 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 346.76 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119905150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).