ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate

C19H24ClN3O5 — CID 135255162

IUPACethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C19H24ClN3O5/c1-5-26-17(24)16-22-15(23-28-16)11-14(21-18(25)27-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,21,25)/t14-/m0/s1
InChIKeyZXPRYXFZTQUOED-AWEZNQCLSA-N
MW409.87 g/mol
LogP3.58
Rot. Bonds7

About ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 135255162) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID135255162
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Nameethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C19H24ClN3O5/c1-5-26-17(24)16-22-15(23-28-16)11-14(21-18(25)27-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,21,25)/t14-/m0/s1
InChIKeyZXPRYXFZTQUOED-AWEZNQCLSA-N
XLogP3.58
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102209248
tert-butyl N-[(2S)-4-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamate
CID 167047360
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate (CID 135255162) is ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(C[C@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is ZXPRYXFZTQUOED-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-5-26-17(24)16-22-15(23-28-16)11-14(21-18(25)27-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,21,25)/t14-/m0/s1.
What are the key properties of ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 135255162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).