tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate

C12H18N2O3 — CID 114693534

IUPACtert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnco2)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-5-4-9(7-14)10-6-13-8-16-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyYQBKKJDTDVPVLG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 114693534) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID114693534
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnco2)C1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-5-4-9(7-14)10-6-13-8-16-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyYQBKKJDTDVPVLG-UHFFFAOYSA-N
XLogP2.40
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate (CID 114693534) is tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnco2)C1.
What is the InChIKey of tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is YQBKKJDTDVPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-5-4-9(7-14)10-6-13-8-16-10/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114693534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).