tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate

C30H36ClF2N3O5 — CID 121345404

IUPACtert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate
SMILESCc1ccc(NC(=O)C[C@H](CC(=O)OC(C)(C)C)c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H36ClF2N3O5/c1-16-8-11-20(19(31)12-16)34-23(37)13-18(14-24(38)39-29(5,6)7)26-25(17-9-10-17)27(41-36-26)21-15-22(40-35-21)30(32,33)28(2,3)4/h8,11-12,15,17-18H,9-10,13-14H2,1-7H3,(H,34,37)/t18-/m1/s1
InChIKeyYLWGIUKSOXOJNC-GOSISDBHSA-N
MW592.08 g/mol
LogP8.15
Rot. Bonds9

About tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate

tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate (PubChem CID 121345404) has the molecular formula C30H36ClF2N3O5 and a molecular weight of 592.08 g/mol. Its IUPAC name is tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate
PubChem CID121345404
Molecular FormulaC30H36ClF2N3O5
Molecular Weight592.08 g/mol
Exact Mass591.23
IUPAC Nametert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate
SMILESCc1ccc(NC(=O)C[C@H](CC(=O)OC(C)(C)C)c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H36ClF2N3O5/c1-16-8-11-20(19(31)12-16)34-23(37)13-18(14-24(38)39-29(5,6)7)26-25(17-9-10-17)27(41-36-26)21-15-22(40-35-21)30(32,33)28(2,3)4/h8,11-12,15,17-18H,9-10,13-14H2,1-7H3,(H,34,37)/t18-/m1/s1
InChIKeyYLWGIUKSOXOJNC-GOSISDBHSA-N
XLogP8.15
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.08
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate (CID 121345404) is tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate is Cc1ccc(NC(=O)C[C@H](CC(=O)OC(C)(C)C)c2noc(-c3cc(C(F)(F)C(C)(C)C)on3)c2C2CC2)c(Cl)c1.
What is the InChIKey of tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The InChIKey is YLWGIUKSOXOJNC-GOSISDBHSA-N. The full InChI is InChI=1S/C30H36ClF2N3O5/c1-16-8-11-20(19(31)12-16)34-23(37)13-18(14-24(38)39-29(5,6)7)26-25(17-9-10-17)27(41-36-26)21-15-22(40-35-21)30(32,33)28(2,3)4/h8,11-12,15,17-18H,9-10,13-14H2,1-7H3,(H,34,37)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate?
tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate has a molecular weight of 592.08 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 121345404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).