(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide

C12H20FN5O — CID 120963200

IUPAC(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ncnc1CN1C[C@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C12H20FN5O/c1-12(2,3)18-10(15-7-16-18)6-17-5-8(13)4-9(17)11(14)19/h7-9H,4-6H2,1-3H3,(H2,14,19)/t8-,9+/m1/s1
InChIKeyCRWRNWGIVGLZFX-BDAKNGLRSA-N
MW269.32 g/mol
LogP0.43
Rot. Bonds3

About (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120963200) has the molecular formula C12H20FN5O and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID120963200
Molecular FormulaC12H20FN5O
Molecular Weight269.32 g/mol
Exact Mass269.17
IUPAC Name(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ncnc1CN1C[C@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C12H20FN5O/c1-12(2,3)18-10(15-7-16-18)6-17-5-8(13)4-9(17)11(14)19/h7-9H,4-6H2,1-3H3,(H2,14,19)/t8-,9+/m1/s1
InChIKeyCRWRNWGIVGLZFX-BDAKNGLRSA-N
XLogP0.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 120963200) is (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(C)(C)n1ncnc1CN1C[C@H](F)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CRWRNWGIVGLZFX-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20FN5O/c1-12(2,3)18-10(15-7-16-18)6-17-5-8(13)4-9(17)11(14)19/h7-9H,4-6H2,1-3H3,(H2,14,19)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 269.32 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120963200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).