[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H25N3O5 — CID 8948659

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccccc1-c1noc(COC(=O)CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H25N3O5/c1-13-8-5-6-9-14(13)17-21-15(27-22-17)12-25-16(23)10-7-11-20-18(24)26-19(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,20,24)
InChIKeyHPNTYVNLHZBGDT-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.39
Rot. Bonds7

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948659) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948659
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccccc1-c1noc(COC(=O)CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H25N3O5/c1-13-8-5-6-9-14(13)17-21-15(27-22-17)12-25-16(23)10-7-11-20-18(24)26-19(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,20,24)
InChIKeyHPNTYVNLHZBGDT-UHFFFAOYSA-N
XLogP3.39
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
N-(4,4-dimethylpentyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110611296
tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 170553351
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948985
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799139
phenyl N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322766
(3-chloro-4-methylquinolin-2-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948698
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pentanamide
CID 17101262

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948659) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccccc1-c1noc(COC(=O)CCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is HPNTYVNLHZBGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-13-8-5-6-9-14(13)17-21-15(27-22-17)12-25-16(23)10-7-11-20-18(24)26-19(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,20,24).
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 375.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).