tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate

C18H25N3O4 — CID 69434028

IUPACtert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate
SMILESCC(C)(C)OC(=O)C(CCN)C(O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)13(9-10-19)15(22)16-21-20-14(24-16)11-12-7-5-4-6-8-12/h4-8,13,15,22H,9-11,19H2,1-3H3
InChIKeyBRJMMDKPKUZWRG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.00
Rot. Bonds7

About tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate

tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate (PubChem CID 69434028) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate
PubChem CID69434028
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate
SMILESCC(C)(C)OC(=O)C(CCN)C(O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)13(9-10-19)15(22)16-21-20-14(24-16)11-12-7-5-4-6-8-12/h4-8,13,15,22H,9-11,19H2,1-3H3
InChIKeyBRJMMDKPKUZWRG-UHFFFAOYSA-N
XLogP2.00
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate with MolForge

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Related Compounds

tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
CID 142791627
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate?
The IUPAC name of tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate (CID 69434028) is tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate?
The canonical SMILES for tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate is CC(C)(C)OC(=O)C(CCN)C(O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate?
The InChIKey is BRJMMDKPKUZWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)25-17(23)13(9-10-19)15(22)16-21-20-14(24-16)11-12-7-5-4-6-8-12/h4-8,13,15,22H,9-11,19H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate?
tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate has a molecular weight of 347.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate is sourced from PubChem (CID 69434028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).