tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C17H25ClN4O4 — CID 168506881

IUPACtert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(N3CC(CCl)CC3=O)o2)CC1
InChIInChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(24)21-6-4-12(5-7-21)14-19-20-15(25-14)22-10-11(9-18)8-13(22)23/h11-12H,4-10H2,1-3H3
InChIKeyJSTUBXRHJAGZFV-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 168506881) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID168506881
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Nametert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(N3CC(CCl)CC3=O)o2)CC1
InChIInChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(24)21-6-4-12(5-7-21)14-19-20-15(25-14)22-10-11(9-18)8-13(22)23/h11-12H,4-10H2,1-3H3
InChIKeyJSTUBXRHJAGZFV-UHFFFAOYSA-N
XLogP2.78
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 168716797
tert-butyl 4-(5-amino-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 95566122
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
tert-butyl 4-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 59347479
tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 168506872
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
tert-butyl 4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 15991518
tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 16876436
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 168506881) is tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc(N3CC(CCl)CC3=O)o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JSTUBXRHJAGZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(24)21-6-4-12(5-7-21)14-19-20-15(25-14)22-10-11(9-18)8-13(22)23/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168506881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).