(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one

C16H17ClFN3O2 — CID 97339113

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
SMILESCc1cc(CN(C)[C@H]2CCN(c3ccc(F)c(Cl)c3)C2=O)no1
InChIInChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3/t15-/m0/s1
InChIKeyBKKDOMYNGPIZDI-HNNXBMFYSA-N
MW337.78 g/mol
LogP3.01
Rot. Bonds4

About (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one

(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one (PubChem CID 97339113) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
PubChem CID97339113
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one
SMILESCc1cc(CN(C)[C@H]2CCN(c3ccc(F)c(Cl)c3)C2=O)no1
InChIInChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3/t15-/m0/s1
InChIKeyBKKDOMYNGPIZDI-HNNXBMFYSA-N
XLogP3.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-2-one
CID 84594888
(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
CID 129378853
(3R)-3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
CID 96674125
1-(3-chlorophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrrolidin-2-one
CID 71861486
(3R)-1-(2-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]pyrrolidin-2-one
CID 95619951
1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24718908
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
CID 146088616
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 120751933
(3R)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl-methylamino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 124619263
3-chloro-N-[1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 19710982
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 93114817
1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 42847502

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one (CID 97339113) is (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one is Cc1cc(CN(C)[C@H]2CCN(c3ccc(F)c(Cl)c3)C2=O)no1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
The InChIKey is BKKDOMYNGPIZDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-10-7-11(19-23-10)9-20(2)15-5-6-21(16(15)22)12-3-4-14(18)13(17)8-12/h3-4,7-8,15H,5-6,9H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one?
(3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one has a molecular weight of 337.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-3-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 97339113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).