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

C19H23FN4O4 — CID 110632203

IUPACtert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)27-18(26)24-10-4-5-14(24)17(25)21-11-15-22-16(23-28-15)12-6-8-13(20)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyVNGIFTNXANATEY-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.89
Rot. Bonds4

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

tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110632203) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID110632203
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)27-18(26)24-10-4-5-14(24)17(25)21-11-15-22-16(23-28-15)12-6-8-13(20)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyVNGIFTNXANATEY-UHFFFAOYSA-N
XLogP2.89
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 119104931
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110632162
tert-butyl (2R)-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 94799566
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl 2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632769
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 122580563
tert-butyl 2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51095422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 110632203) is tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VNGIFTNXANATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-19(2,3)27-18(26)24-10-4-5-14(24)17(25)21-11-15-22-16(23-28-15)12-6-8-13(20)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110632203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).