3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C16H17ClN2O4 — CID 25216053

IUPAC3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H]1C(c2ccccc2Cl)=NO[C@@H]1C(=O)N1CC(C)(C)OC1=O
InChIInChI=1S/C16H17ClN2O4/c1-9-12(10-6-4-5-7-11(10)17)18-23-13(9)14(20)19-8-16(2,3)22-15(19)21/h4-7,9,13H,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyTWPLCZOBLDOKMN-ZANVPECISA-N
MW336.78 g/mol
LogP2.84
Rot. Bonds2

About 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 25216053) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID25216053
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H]1C(c2ccccc2Cl)=NO[C@@H]1C(=O)N1CC(C)(C)OC1=O
InChIInChI=1S/C16H17ClN2O4/c1-9-12(10-6-4-5-7-11(10)17)18-23-13(9)14(20)19-8-16(2,3)22-15(19)21/h4-7,9,13H,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyTWPLCZOBLDOKMN-ZANVPECISA-N
XLogP2.84
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 25216053) is 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is C[C@H]1C(c2ccccc2Cl)=NO[C@@H]1C(=O)N1CC(C)(C)OC1=O.
What is the InChIKey of 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is TWPLCZOBLDOKMN-ZANVPECISA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9-12(10-6-4-5-7-11(10)17)18-23-13(9)14(20)19-8-16(2,3)22-15(19)21/h4-7,9,13H,8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 336.78 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25216053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).