tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate

C31H36N4O4 — CID 155266675

IUPACtert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(C3(CN(C(=O)OC(C)(C)C)[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1C#N
InChIInChI=1S/C31H36N4O4/c1-20(2)37-26-13-12-22(16-23(26)18-32)27-33-28(34-39-27)31(14-9-15-31)19-35(29(36)38-30(3,4)5)25-17-24(25)21-10-7-6-8-11-21/h6-8,10-13,16,20,24-25H,9,14-15,17,19H2,1-5H3/t24-,25+/m1/s1
InChIKeyYGRLENQYHBEYQS-RPBOFIJWSA-N
MW528.65 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate

tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate (PubChem CID 155266675) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
PubChem CID155266675
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Nametert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(C3(CN(C(=O)OC(C)(C)C)[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1C#N
InChIInChI=1S/C31H36N4O4/c1-20(2)37-26-13-12-22(16-23(26)18-32)27-33-28(34-39-27)31(14-9-15-31)19-35(29(36)38-30(3,4)5)25-17-24(25)21-10-7-6-8-11-21/h6-8,10-13,16,20,24-25H,9,14-15,17,19H2,1-5H3/t24-,25+/m1/s1
InChIKeyYGRLENQYHBEYQS-RPBOFIJWSA-N
XLogP6.61
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate (CID 155266675) is tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate is CC(C)Oc1ccc(-c2nc(C3(CN(C(=O)OC(C)(C)C)[C@H]4C[C@@H]4c4ccccc4)CCC3)no2)cc1C#N.
What is the InChIKey of tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The InChIKey is YGRLENQYHBEYQS-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-20(2)37-26-13-12-22(16-23(26)18-32)27-33-28(34-39-27)31(14-9-15-31)19-35(29(36)38-30(3,4)5)25-17-24(25)21-10-7-6-8-11-21/h6-8,10-13,16,20,24-25H,9,14-15,17,19H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 155266675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).