methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate

C20H25N3O4 — CID 26321826

IUPACmethyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)CCc1nnc(Cc2cccc(C)c2)o1
InChIInChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)13-18-22-21-17(27-18)9-10-19(24)23-11-4-3-8-16(23)20(25)26-2/h5-7,12,16H,3-4,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyLBYUUFOGAQADTA-INIZCTEOSA-N
MW371.44 g/mol
LogP2.46
Rot. Bonds6

About methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate

methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate (PubChem CID 26321826) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate
PubChem CID26321826
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)CCc1nnc(Cc2cccc(C)c2)o1
InChIInChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)13-18-22-21-17(27-18)9-10-19(24)23-11-4-3-8-16(23)20(25)26-2/h5-7,12,16H,3-4,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyLBYUUFOGAQADTA-INIZCTEOSA-N
XLogP2.46
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate (CID 26321826) is methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)CCc1nnc(Cc2cccc(C)c2)o1.
What is the InChIKey of methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate?
The InChIKey is LBYUUFOGAQADTA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)13-18-22-21-17(27-18)9-10-19(24)23-11-4-3-8-16(23)20(25)26-2/h5-7,12,16H,3-4,8-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate?
methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 26321826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).