(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate

C17H23N3O3 — CID 95981764

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate
SMILESCc1nnc(COC(=O)c2cccc(N[C@@H](C)C(C)C)c2C)o1
InChIInChI=1S/C17H23N3O3/c1-10(2)12(4)18-15-8-6-7-14(11(15)3)17(21)22-9-16-20-19-13(5)23-16/h6-8,10,12,18H,9H2,1-5H3/t12-/m0/s1
InChIKeyVLMWJADCGGYZSS-LBPRGKRZSA-N
MW317.39 g/mol
LogP3.50
Rot. Bonds6

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate (PubChem CID 95981764) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate
PubChem CID95981764
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate
SMILESCc1nnc(COC(=O)c2cccc(N[C@@H](C)C(C)C)c2C)o1
InChIInChI=1S/C17H23N3O3/c1-10(2)12(4)18-15-8-6-7-14(11(15)3)17(21)22-9-16-20-19-13(5)23-16/h6-8,10,12,18H,9H2,1-5H3/t12-/m0/s1
InChIKeyVLMWJADCGGYZSS-LBPRGKRZSA-N
XLogP3.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]benzoate
CID 95636343
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-acetamido-3-methylbenzoate
CID 18169981
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 18104014
N-(3-aminopropyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119407414
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119
2-methyl-3-(propan-2-ylamino)benzamide
CID 43694179
2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]-N-(2H-tetrazol-5-yl)benzamide
CID 96523879
2-methyl-N-[3-(methylamino)propyl]-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119432416
N-(3-aminobutyl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide;dihydrochloride
CID 119497813
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-benzylindole-3-carboxylate
CID 56810356
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate (CID 95981764) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate is Cc1nnc(COC(=O)c2cccc(N[C@@H](C)C(C)C)c2C)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate?
The InChIKey is VLMWJADCGGYZSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10(2)12(4)18-15-8-6-7-14(11(15)3)17(21)22-9-16-20-19-13(5)23-16/h6-8,10,12,18H,9H2,1-5H3/t12-/m0/s1.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate has a molecular weight of 317.39 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 (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]benzoate is sourced from PubChem (CID 95981764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).