tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C20H19Cl2NO3 — CID 135005636

IUPACtert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)18-15(12-8-5-4-6-9-12)17(23-26-18)16-13(21)10-7-11-14(16)22/h4-11,15,18H,1-3H3/t15-,18-/m1/s1
InChIKeyJSESYQOBDFRKRH-CRAIPNDOSA-N
MW392.28 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 135005636) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID135005636
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Nametert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)18-15(12-8-5-4-6-9-12)17(23-26-18)16-13(21)10-7-11-14(16)22/h4-11,15,18H,1-3H3/t15-,18-/m1/s1
InChIKeyJSESYQOBDFRKRH-CRAIPNDOSA-N
XLogP5.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

(S)-3-(3-((E)-1-(2-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25117176
ethyl 3-[2-chloro-5-(2-chlorophenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378664
ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378668
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135005397
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006890
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135007342
4-[(2-Chloro-phenyl)-hydroxyimino-methyl]-1,5-dimethyl-2-phenyl-pyrazolidin-3-one
CID 139065880
Nusuqoysbceobs-gdbmzvcrsa-
CID 12461650
(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
CID 25113998
3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
CID 25113999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 135005636) is tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)[C@@H]1ON=C(c2c(Cl)cccc2Cl)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is JSESYQOBDFRKRH-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)18-15(12-8-5-4-6-9-12)17(23-26-18)16-13(21)10-7-11-14(16)22/h4-11,15,18H,1-3H3/t15-,18-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 135005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).