(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one

C12H12Cl2FNO — CID 97273018

IUPAC(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
SMILESC[C@H]1CCC(=O)N1Cc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c1-7-2-5-11(17)16(7)6-8-10(15)4-3-9(13)12(8)14/h3-4,7H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyUPQSQUMCDWNYSM-ZETCQYMHSA-N
MW276.14 g/mol
LogP3.64
Rot. Bonds2

About (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one

(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one (PubChem CID 97273018) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
PubChem CID97273018
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
SMILESC[C@H]1CCC(=O)N1Cc1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c1-7-2-5-11(17)16(7)6-8-10(15)4-3-9(13)12(8)14/h3-4,7H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyUPQSQUMCDWNYSM-ZETCQYMHSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733453
1-[(5-chloropyrazin-2-yl)methyl]-5-methylpyrrolidin-2-one
CID 130598455
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(5R)-1-ethyl-5-methylpyrrolidin-2-one
CID 122427829
1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
CID 19385519
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
1-(furan-2-ylmethyl)-5-methylpyrrolidin-2-one
CID 21364431
ethene;(5R)-5-methyl-1-propylpyrrolidin-2-one
CID 145214159
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
1-[(2-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733507
1-[(3-bromo-2-pyridinyl)methyl]-5-methylpyrrolidin-2-one
CID 130598530
1-(4-chlorobutyl)-5-methylpyrrolidin-2-one
CID 130160492

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one (CID 97273018) is (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one is C[C@H]1CCC(=O)N1Cc1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The InChIKey is UPQSQUMCDWNYSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c1-7-2-5-11(17)16(7)6-8-10(15)4-3-9(13)12(8)14/h3-4,7H,2,5-6H2,1H3/t7-/m0/s1.
What are the key properties of (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
(5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one has a molecular weight of 276.14 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 97273018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).