tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C19H22FN3O4 — CID 130345345

IUPACtert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C19H22FN3O4/c1-18(2,3)26-17(25)23-10-9-19(20,12-23)16(24)21-15-11-14(27-22-15)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,21,22,24)
InChIKeyYPSLBCGAQKJQQN-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 130345345) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID130345345
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2cc(-c3ccccc3)on2)C1
InChIInChI=1S/C19H22FN3O4/c1-18(2,3)26-17(25)23-10-9-19(20,12-23)16(24)21-15-11-14(27-22-15)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,21,22,24)
InChIKeyYPSLBCGAQKJQQN-UHFFFAOYSA-N
XLogP3.63
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 130345345) is tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)Nc2cc(-c3ccccc3)on2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YPSLBCGAQKJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-18(2,3)26-17(25)23-10-9-19(20,12-23)16(24)21-15-11-14(27-22-15)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[(5-phenyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130345345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).