methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate

C16H21N3O3 — CID 94178799

IUPACmethyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)Cc1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H21N3O3/c1-12(16(20)21-3)10-19(2)11-15-17-14(18-22-15)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyMGWFAGKCVVMWQG-LBPRGKRZSA-N
MW303.36 g/mol
LogP1.90
Rot. Bonds7

About methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate

methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate (PubChem CID 94178799) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
PubChem CID94178799
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)Cc1nc(Cc2ccccc2)no1
InChIInChI=1S/C16H21N3O3/c1-12(16(20)21-3)10-19(2)11-15-17-14(18-22-15)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyMGWFAGKCVVMWQG-LBPRGKRZSA-N
XLogP1.90
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate 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

methyl 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 60971190
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912606
(2R)-1-[N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]anilino]propan-2-ol
CID 94817190
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 29259012
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylpropanamide
CID 61464371
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915107
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylnaphthalen-1-amine
CID 60572803
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[[2-(diaminomethylideneamino)acetyl]amino]-N-methylacetamide
CID 138719042
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate (CID 94178799) is methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)Cc1nc(Cc2ccccc2)no1.
What is the InChIKey of methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is MGWFAGKCVVMWQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(16(20)21-3)10-19(2)11-15-17-14(18-22-15)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate?
methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 303.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 94178799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).