benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate

C17H21N3O3 — CID 153366903

IUPACbenzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate
SMILESCc1nnc(N2CC[C@@H](C(=O)OCc3ccccc3)[C@H](C)C2)o1
InChIInChI=1S/C17H21N3O3/c1-12-10-20(17-19-18-13(2)23-17)9-8-15(12)16(21)22-11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyWWKVGHJZZFGXQJ-IUODEOHRSA-N
MW315.37 g/mol
LogP2.58
Rot. Bonds4

About benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate

benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate (PubChem CID 153366903) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate
PubChem CID153366903
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namebenzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate
SMILESCc1nnc(N2CC[C@@H](C(=O)OCc3ccccc3)[C@H](C)C2)o1
InChIInChI=1S/C17H21N3O3/c1-12-10-20(17-19-18-13(2)23-17)9-8-15(12)16(21)22-11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyWWKVGHJZZFGXQJ-IUODEOHRSA-N
XLogP2.58
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate (CID 153366903) is benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate is Cc1nnc(N2CC[C@@H](C(=O)OCc3ccccc3)[C@H](C)C2)o1.
What is the InChIKey of benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate?
The InChIKey is WWKVGHJZZFGXQJ-IUODEOHRSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-10-20(17-19-18-13(2)23-17)9-8-15(12)16(21)22-11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate?
benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 153366903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).