tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate

C16H21N3O4 — CID 56770452

IUPACtert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCOc1ccc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N3O4/c1-10(17-15(20)22-16(2,3)4)14-18-13(19-23-14)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyUCLVPKVWDJCVHG-JTQLQIEISA-N
MW319.36 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate (PubChem CID 56770452) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
PubChem CID56770452
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCOc1ccc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N3O4/c1-10(17-15(20)22-16(2,3)4)14-18-13(19-23-14)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyUCLVPKVWDJCVHG-JTQLQIEISA-N
XLogP3.33
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 92717337
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 162768021
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 7449596
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635790
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 55137901
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 7449585
tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate (CID 56770452) is tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate is COc1ccc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The InChIKey is UCLVPKVWDJCVHG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(17-15(20)22-16(2,3)4)14-18-13(19-23-14)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 56770452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).