tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H31Cl2N3O4 — CID 67151625

IUPACtert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)COC1(C)C
InChIInChI=1S/C25H31Cl2N3O4/c1-24(2,3)34-23(32)30-19(15-33-25(30,4)5)12-8-16-6-9-17(10-7-16)28-22(31)29-18-11-13-20(26)21(27)14-18/h6-7,9-11,13-14,19H,8,12,15H2,1-5H3,(H2,28,29,31)
InChIKeyQFSRYQWKCJOARP-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67151625) has the molecular formula C25H31Cl2N3O4 and a molecular weight of 508.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67151625
Molecular FormulaC25H31Cl2N3O4
Molecular Weight508.45 g/mol
Exact Mass507.17
IUPAC Nametert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)COC1(C)C
InChIInChI=1S/C25H31Cl2N3O4/c1-24(2,3)34-23(32)30-19(15-33-25(30,4)5)12-8-16-6-9-17(10-7-16)28-22(31)29-18-11-13-20(26)21(27)14-18/h6-7,9-11,13-14,19H,8,12,15H2,1-5H3,(H2,28,29,31)
InChIKeyQFSRYQWKCJOARP-UHFFFAOYSA-N
XLogP6.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 71508454
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67502410
tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151549
tert-butyl 4-[2-(4-isocyanatophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87287898
tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151686
tert-butyl (4R)-2,2-dimethyl-4-[2-(4-undec-1-ynylphenyl)ethyl]-1,3-oxazolidine-3-carboxylate
CID 101045366
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
1-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 67156315
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67151625) is tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QFSRYQWKCJOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O4/c1-24(2,3)34-23(32)30-19(15-33-25(30,4)5)12-8-16-6-9-17(10-7-16)28-22(31)29-18-11-13-20(26)21(27)14-18/h6-7,9-11,13-14,19H,8,12,15H2,1-5H3,(H2,28,29,31).
What are the key properties of tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 508.45 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67151625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).