1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one

C13H15ClFNO3 — CID 175192496

IUPAC1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
SMILESC[C@@H](c1cc(F)cc(Cl)c1CO)N1CCC(O)C1=O
InChIInChI=1S/C13H15ClFNO3/c1-7(16-3-2-12(18)13(16)19)9-4-8(15)5-11(14)10(9)6-17/h4-5,7,12,17-18H,2-3,6H2,1H3/t7-,12?/m0/s1
InChIKeyWXGZFFXKJNVREF-KAJCPDDVSA-N
MW287.72 g/mol
LogP1.63
Rot. Bonds3

About 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one

1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one (PubChem CID 175192496) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
PubChem CID175192496
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
SMILESC[C@@H](c1cc(F)cc(Cl)c1CO)N1CCC(O)C1=O
InChIInChI=1S/C13H15ClFNO3/c1-7(16-3-2-12(18)13(16)19)9-4-8(15)5-11(14)10(9)6-17/h4-5,7,12,17-18H,2-3,6H2,1H3/t7-,12?/m0/s1
InChIKeyWXGZFFXKJNVREF-KAJCPDDVSA-N
XLogP1.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
CID 155319373
(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
CID 162715358
1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
CID 155319356
(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
CID 162715395
tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
CID 164851611
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192607
(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 162715378
2-[3-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2,5-diphenoxyimidazolidin-1-yl]acetamide
CID 175190278
(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-fluoropyrrolidin-2-one
CID 164760202
(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-fluoropyrrolidin-2-one
CID 155330231
2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606465
(3R)-1-(3,5-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 59593460

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one (CID 175192496) is 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one is C[C@@H](c1cc(F)cc(Cl)c1CO)N1CCC(O)C1=O.
What is the InChIKey of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is WXGZFFXKJNVREF-KAJCPDDVSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7(16-3-2-12(18)13(16)19)9-4-8(15)5-11(14)10(9)6-17/h4-5,7,12,17-18H,2-3,6H2,1H3/t7-,12?/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one?
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 287.72 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 175192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).