(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one

C15H20ClNO2 — CID 11358001

IUPAC(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one
SMILESCC1(C)C(=O)ON(C(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-14(2,3)17-12(15(4,5)13(18)19-17)10-6-8-11(16)9-7-10/h6-9,12H,1-5H3/t12-/m0/s1
InChIKeyKRJQNHMMYUAVEL-LBPRGKRZSA-N
MW281.78 g/mol
LogP3.98
Rot. Bonds1

About (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one

(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one (PubChem CID 11358001) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one
PubChem CID11358001
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one
SMILESCC1(C)C(=O)ON(C(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO2/c1-14(2,3)17-12(15(4,5)13(18)19-17)10-6-8-11(16)9-7-10/h6-9,12H,1-5H3/t12-/m0/s1
InChIKeyKRJQNHMMYUAVEL-LBPRGKRZSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(3-chlorophenyl)-3-pyrrolidin-1-yl-propanoate
CID 16078843
Methyl beta-(p-chlorophenyl)-1-piperidinepropionate hydrochloride
CID 24190360
(3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
CID 11186141
(3R,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
CID 12982844
(3S)-2-tert-butyl-4,4-dimethyl-3-phenyl-1,2-oxazolidin-5-one
CID 12994986
2,4,4-Trimethyl-3-phenyl-1,2-oxazolidin-5-one
CID 13330478
(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
CID 101359343
(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
CID 102227949
2-[(4-Chloro-phenyl)-pyrrolidin-1-yl-methyl]-malonic acid diethyl ester
CID 129880844
(3S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidin-5-one
CID 134851900
3-(4-Chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64526377
Ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64526853

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one?
The IUPAC name of (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one (CID 11358001) is (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one.
What is the SMILES notation for (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one?
The canonical SMILES for (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one is CC1(C)C(=O)ON(C(C)(C)C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one?
The InChIKey is KRJQNHMMYUAVEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-14(2,3)17-12(15(4,5)13(18)19-17)10-6-8-11(16)9-7-10/h6-9,12H,1-5H3/t12-/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one?
(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one has a molecular weight of 281.78 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one is sourced from PubChem (CID 11358001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).