1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one

C15H19Cl2FN2O2 — CID 124615048

IUPAC1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESC[C@H](NC[C@H](O)CN1CCCC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2FN2O2/c1-9(11-5-14(18)13(17)6-12(11)16)19-7-10(21)8-20-4-2-3-15(20)22/h5-6,9-10,19,21H,2-4,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyFXUGZKGIRIGJPS-UWVGGRQHSA-N
MW349.23 g/mol
LogP2.77
Rot. Bonds6

About 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one

1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 124615048) has the molecular formula C15H19Cl2FN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID124615048
Molecular FormulaC15H19Cl2FN2O2
Molecular Weight349.23 g/mol
Exact Mass348.08
IUPAC Name1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one
SMILESC[C@H](NC[C@H](O)CN1CCCC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2FN2O2/c1-9(11-5-14(18)13(17)6-12(11)16)19-7-10(21)8-20-4-2-3-15(20)22/h5-6,9-10,19,21H,2-4,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyFXUGZKGIRIGJPS-UWVGGRQHSA-N
XLogP2.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-hydroxy-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]propyl]pyrrolidin-2-one
CID 97065331
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9187328
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 96525589
1-[3-(tert-butylamino)-2-hydroxypropyl]azepan-2-one
CID 115475535
N-[2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706405
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
1-(2-hydroxy-3-methylsulfanylpropyl)pyrrolidin-2-one;hydrochloride
CID 70616832
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 9377861

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one (CID 124615048) is 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one is C[C@H](NC[C@H](O)CN1CCCC1=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is FXUGZKGIRIGJPS-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19Cl2FN2O2/c1-9(11-5-14(18)13(17)6-12(11)16)19-7-10(21)8-20-4-2-3-15(20)22/h5-6,9-10,19,21H,2-4,7-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one?
1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 349.23 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 124615048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).