(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione

C15H18ClFN2O3 — CID 162715358

IUPAC(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C
InChIInChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyPXNGMWXYFWKSKP-IUCAKERBSA-N
MW328.77 g/mol
LogP1.72
Rot. Bonds3

About (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione

(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione (PubChem CID 162715358) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
PubChem CID162715358
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C
InChIInChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyPXNGMWXYFWKSKP-IUCAKERBSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione with MolForge

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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
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192496
1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
CID 155319356
(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 162715378
tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
CID 164851611
(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
CID 162715395
2-[3-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2,5-diphenoxyimidazolidin-1-yl]acetamide
CID 175190278
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
4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid
CID 155319362
(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-(3-chloro-2,5-difluorophenyl)propan-1-ol
CID 117295350

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione (CID 162715358) is (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione is C[C@H]1C(=O)N([C@@H](C)c2cc(F)cc(Cl)c2CO)CC(=O)N1C.
What is the InChIKey of (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
The InChIKey is PXNGMWXYFWKSKP-IUCAKERBSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8(11-4-10(17)5-13(16)12(11)7-20)19-6-14(21)18(3)9(2)15(19)22/h4-5,8-9,20H,6-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione?
(3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione has a molecular weight of 328.77 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 162715358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).