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

C20H19Cl2NO3 — CID 135005635

IUPACtert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C(c2c(Cl)cccc2Cl)=NO[C@H]1c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)16-17(15-13(21)10-7-11-14(15)22)23-26-18(16)12-8-5-4-6-9-12/h4-11,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyVKZPXZNOFBPGBD-AEFFLSMTSA-N
MW392.28 g/mol
LogP5.43
Rot. Bonds3

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

tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 135005635) 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)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID135005635
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Nametert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C(c2c(Cl)cccc2Cl)=NO[C@H]1c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)16-17(15-13(21)10-7-11-14(15)22)23-26-18(16)12-8-5-4-6-9-12/h4-11,16,18H,1-3H3/t16-,18+/m1/s1
InChIKeyVKZPXZNOFBPGBD-AEFFLSMTSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-chlorophenyl)-3-methyl-5H-isoxazole-4-carboxylate; ethyl (5S)-5-(4-chlorophenyl)-3-methyl-4H-isoxazole-5-carboxylate
CID 16075514
ethyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 68151811
Methyl 2-[(4-chlorophenyl)(1-phenylethylidene-aminooxy)methyl]acrylate
CID 129823131
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)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135005636
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
Ethyl 5-[(2,4-dichlorophenyl)methoxyimino]-2-[(4-fluorophenyl)methyl]-3-oxopentanoate
CID 2765816
Ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 3470689
ethyl (5Z)-2-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-dichlorophenyl)methoxyimino]-3-oxopentanoate
CID 5835744
Ethyl 5-{[(2,4-dichlorobenzyl)oxy]imino}-2-(4-fluorobenzyl)-3-oxopentanoate
CID 9581704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 135005635) is tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1C(c2c(Cl)cccc2Cl)=NO[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is VKZPXZNOFBPGBD-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-20(2,3)25-19(24)16-17(15-13(21)10-7-11-14(15)22)23-26-18(16)12-8-5-4-6-9-12/h4-11,16,18H,1-3H3/t16-,18+/m1/s1.
What are the key properties of tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate?
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 5.43, 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)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 135005635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).