tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate

C27H28N4O3 — CID 155633135

IUPACtert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1(c2noc(-c3ccc(C#N)cc3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-26(2,3)33-25(32)31(22-15-21(22)19-7-5-4-6-8-19)17-27(13-14-27)24-29-23(34-30-24)20-11-9-18(16-28)10-12-20/h4-12,21-22H,13-15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyCTROQAVYFGGIQM-YADHBBJMSA-N
MW456.55 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate

tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate (PubChem CID 155633135) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
PubChem CID155633135
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1(c2noc(-c3ccc(C#N)cc3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-26(2,3)33-25(32)31(22-15-21(22)19-7-5-4-6-8-19)17-27(13-14-27)24-29-23(34-30-24)20-11-9-18(16-28)10-12-20/h4-12,21-22H,13-15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyCTROQAVYFGGIQM-YADHBBJMSA-N
XLogP5.43
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate (CID 155633135) is tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC1(c2noc(-c3ccc(C#N)cc3)n2)CC1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
The InChIKey is CTROQAVYFGGIQM-YADHBBJMSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-26(2,3)33-25(32)31(22-15-21(22)19-7-5-4-6-8-19)17-27(13-14-27)24-29-23(34-30-24)20-11-9-18(16-28)10-12-20/h4-12,21-22H,13-15,17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 155633135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).