tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate

C14H23N3O3 — CID 139500195

IUPACtert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CC2C[C@H](C)N(C(=O)OC(C)(C)C)C2)no1
InChIInChI=1S/C14H23N3O3/c1-9-6-11(7-12-15-10(2)20-16-12)8-17(9)13(18)19-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11?/m0/s1
InChIKeyBPWVOPVFSMZWRD-FTNKSUMCSA-N
MW281.36 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 139500195) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID139500195
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nametert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CC2C[C@H](C)N(C(=O)OC(C)(C)C)C2)no1
InChIInChI=1S/C14H23N3O3/c1-9-6-11(7-12-15-10(2)20-16-12)8-17(9)13(18)19-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11?/m0/s1
InChIKeyBPWVOPVFSMZWRD-FTNKSUMCSA-N
XLogP2.57
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 139500195) is tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate is Cc1nc(CC2C[C@H](C)N(C(=O)OC(C)(C)C)C2)no1.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BPWVOPVFSMZWRD-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9-6-11(7-12-15-10(2)20-16-12)8-17(9)13(18)19-14(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139500195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).