tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate

C20H26FN3O3 — CID 75487616

IUPACtert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ONC(c3ccc(F)cc3)=C12
InChIInChI=1S/C20H26FN3O3/c1-19(2,3)26-18(25)24-13-10-20(23-11-4-5-12-23)17(24)16(22-27-20)14-6-8-15(21)9-7-14/h6-9,22H,4-5,10-13H2,1-3H3
InChIKeyZTMLQIGKZBWFEV-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate

tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate (PubChem CID 75487616) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate
PubChem CID75487616
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ONC(c3ccc(F)cc3)=C12
InChIInChI=1S/C20H26FN3O3/c1-19(2,3)26-18(25)24-13-10-20(23-11-4-5-12-23)17(24)16(22-27-20)14-6-8-15(21)9-7-14/h6-9,22H,4-5,10-13H2,1-3H3
InChIKeyZTMLQIGKZBWFEV-UHFFFAOYSA-N
XLogP3.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate (CID 75487616) is tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate is CC(C)(C)OC(=O)N1CCC2(N3CCCC3)ONC(c3ccc(F)cc3)=C12.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate?
The InChIKey is ZTMLQIGKZBWFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-19(2,3)26-18(25)24-13-10-20(23-11-4-5-12-23)17(24)16(22-27-20)14-6-8-15(21)9-7-14/h6-9,22H,4-5,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate?
tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-6a-pyrrolidin-1-yl-5,6-dihydro-2H-pyrrolo[2,3-d][1,2]oxazole-4-carboxylate is sourced from PubChem (CID 75487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).