3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one

C14H17ClN2O3 — CID 131853013

IUPAC3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](CC(=O)N1CCOC1=O)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c1-10(9-13(18)17-7-8-20-14(17)19)16(2)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGNIARPKWUKNXCL-JTQLQIEISA-N
MW296.75 g/mol
LogP2.53
Rot. Bonds4

About 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one

3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 131853013) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one
PubChem CID131853013
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](CC(=O)N1CCOC1=O)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c1-10(9-13(18)17-7-8-20-14(17)19)16(2)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGNIARPKWUKNXCL-JTQLQIEISA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 102525452
ethyl 2-(N-methylanilino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 101139378
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
3-(3-butylsulfanylbutanoyl)-1,3-oxazolidin-2-one
CID 11265081
1-(4-chlorophenyl)-2-(2-oxo-1,3-oxazolidin-3-yl)ethane-1,2-dione
CID 121006003
3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
CID 15890022
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11242185
3-[3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 72765876

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one (CID 131853013) is 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one is C[C@@H](CC(=O)N1CCOC1=O)N(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is GNIARPKWUKNXCL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10(9-13(18)17-7-8-20-14(17)19)16(2)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 296.75 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 131853013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).