tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate

C19H27N3O3 — CID 95305462

IUPACtert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate
SMILESCc1ccc(-c2nnc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)o2)cc1
InChIInChI=1S/C19H27N3O3/c1-12(2)16(18(23)25-19(4,5)6)20-11-15-21-22-17(24-15)14-9-7-13(3)8-10-14/h7-10,12,16,20H,11H2,1-6H3/t16-/m1/s1
InChIKeyZBBWJLLVJYAWPR-MRXNPFEDSA-N
MW345.44 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate

tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate (PubChem CID 95305462) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate
PubChem CID95305462
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate
SMILESCc1ccc(-c2nnc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)o2)cc1
InChIInChI=1S/C19H27N3O3/c1-12(2)16(18(23)25-19(4,5)6)20-11-15-21-22-17(24-15)14-9-7-13(3)8-10-14/h7-10,12,16,20H,11H2,1-6H3/t16-/m1/s1
InChIKeyZBBWJLLVJYAWPR-MRXNPFEDSA-N
XLogP3.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
2-(4-methylphenoxy)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319572
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]butanamide
CID 103914210
N-[[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 79205528
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138872
2,2-dimethyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]propanamide
CID 106276224
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]-3-methylbutanoic acid
CID 43468410
N-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]acetamide
CID 110651765
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate (CID 95305462) is tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate is Cc1ccc(-c2nnc(CN[C@@H](C(=O)OC(C)(C)C)C(C)C)o2)cc1.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate?
The InChIKey is ZBBWJLLVJYAWPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)16(18(23)25-19(4,5)6)20-11-15-21-22-17(24-15)14-9-7-13(3)8-10-14/h7-10,12,16,20H,11H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate?
tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate has a molecular weight of 345.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoate is sourced from PubChem (CID 95305462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).