tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

C13H18FN3O3 — CID 163388638

IUPACtert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)n1ccnc1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-7-9(14)6-10(17)11(18)16-5-4-15-8-16/h4-5,8-10H,6-7H2,1-3H3/t9-,10?/m1/s1
InChIKeyQXCPIXIIGRQREV-YHMJZVADSA-N
MW283.30 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 163388638) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID163388638
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)n1ccnc1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-7-9(14)6-10(17)11(18)16-5-4-15-8-16/h4-5,8-10H,6-7H2,1-3H3/t9-,10?/m1/s1
InChIKeyQXCPIXIIGRQREV-YHMJZVADSA-N
XLogP1.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (CID 163388638) is tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)n1ccnc1.
What is the InChIKey of tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is QXCPIXIIGRQREV-YHMJZVADSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)17-7-9(14)6-10(17)11(18)16-5-4-15-8-16/h4-5,8-10H,6-7H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).