(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate

C20H25FN4O3 — CID 58171538

IUPAC(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(F)cn4)C1)C(C3)C2
InChIInChI=1S/C20H25FN4O3/c21-15-8-23-17(24-9-15)12-1-2-25(10-12)19(27)28-16-13-3-11-4-14(16)7-20(5-11,6-13)18(22)26/h8-9,11-14,16H,1-7,10H2,(H2,22,26)
InChIKeyRFSWXYIRJUDJPJ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.22
Rot. Bonds3

About (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58171538) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID58171538
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(F)cn4)C1)C(C3)C2
InChIInChI=1S/C20H25FN4O3/c21-15-8-23-17(24-9-15)12-1-2-25(10-12)19(27)28-16-13-3-11-4-14(16)7-20(5-11,6-13)18(22)26/h8-9,11-14,16H,1-7,10H2,(H2,22,26)
InChIKeyRFSWXYIRJUDJPJ-UHFFFAOYSA-N
XLogP2.22
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 58171538) is (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(c4ncc(F)cn4)C1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is RFSWXYIRJUDJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c21-15-8-23-17(24-9-15)12-1-2-25(10-12)19(27)28-16-13-3-11-4-14(16)7-20(5-11,6-13)18(22)26/h8-9,11-14,16H,1-7,10H2,(H2,22,26).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).