[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

C17H27FN4O2 — CID 120949441

IUPAC[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)n1cc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C17H27FN4O2/c1-17(2,3)22-11-13(9-19-22)10-21-12-14(18)8-15(21)16(23)20-4-6-24-7-5-20/h9,11,14-15H,4-8,10,12H2,1-3H3/t14-,15+/m1/s1
InChIKeyLQUJHRWSDFJNQA-CABCVRRESA-N
MW338.43 g/mol
LogP1.41
Rot. Bonds3

About [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 120949441) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID120949441
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)n1cc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C17H27FN4O2/c1-17(2,3)22-11-13(9-19-22)10-21-12-14(18)8-15(21)16(23)20-4-6-24-7-5-20/h9,11,14-15H,4-8,10,12H2,1-3H3/t14-,15+/m1/s1
InChIKeyLQUJHRWSDFJNQA-CABCVRRESA-N
XLogP1.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 120949441) is [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is CC(C)(C)n1cc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1.
What is the InChIKey of [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is LQUJHRWSDFJNQA-CABCVRRESA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-17(2,3)22-11-13(9-19-22)10-21-12-14(18)8-15(21)16(23)20-4-6-24-7-5-20/h9,11,14-15H,4-8,10,12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 338.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(1-tert-butylpyrazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 120949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).