tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C15H23FN4O3 — CID 126653986

IUPACtert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23FN4O3/c1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21)/t10-,11+/m1/s1
InChIKeyLVEBQMNOUVGNDL-MNOVXSKESA-N
MW326.37 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126653986) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126653986
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23FN4O3/c1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21)/t10-,11+/m1/s1
InChIKeyLVEBQMNOUVGNDL-MNOVXSKESA-N
XLogP2.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 126653986) is tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is LVEBQMNOUVGNDL-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1-ethylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126653986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).