(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one

C21H21ClN2O4 — CID 171846242

IUPAC(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1ccc(-c2cccc(C3CCC(=O)NC3O)c2Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-12-11-28-21(27)24(12)14-7-5-13(6-8-14)15-3-2-4-16(19(15)22)17-9-10-18(25)23-20(17)26/h2-8,12,17,20,26H,9-11H2,1H3,(H,23,25)/t12-,17?,20?/m0/s1
InChIKeyCJCPVTOAEJDBQH-FXWLBKQDSA-N
MW400.86 g/mol
LogP3.66
Rot. Bonds3

About (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 171846242) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID171846242
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1ccc(-c2cccc(C3CCC(=O)NC3O)c2Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-12-11-28-21(27)24(12)14-7-5-13(6-8-14)15-3-2-4-16(19(15)22)17-9-10-18(25)23-20(17)26/h2-8,12,17,20,26H,9-11H2,1H3,(H,23,25)/t12-,17?,20?/m0/s1
InChIKeyCJCPVTOAEJDBQH-FXWLBKQDSA-N
XLogP3.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 171846242) is (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1ccc(-c2cccc(C3CCC(=O)NC3O)c2Cl)cc1.
What is the InChIKey of (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is CJCPVTOAEJDBQH-FXWLBKQDSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-11-28-21(27)24(12)14-7-5-13(6-8-14)15-3-2-4-16(19(15)22)17-9-10-18(25)23-20(17)26/h2-8,12,17,20,26H,9-11H2,1H3,(H,23,25)/t12-,17?,20?/m0/s1.
What are the key properties of (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 400.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-[2-chloro-3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 171846242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).