tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate

C13H19FN4O2 — CID 177337883

IUPACtert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cccnn2)C[C@@H]1F
InChIInChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-5-4-6-15-17-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyQGPLZTVMTOODSJ-UWVGGRQHSA-N
MW282.32 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate (PubChem CID 177337883) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
PubChem CID177337883
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Nametert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cccnn2)C[C@@H]1F
InChIInChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-5-4-6-15-17-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyQGPLZTVMTOODSJ-UWVGGRQHSA-N
XLogP1.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate (CID 177337883) is tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2cccnn2)C[C@@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate?
The InChIKey is QGPLZTVMTOODSJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-5-4-6-15-17-11/h4-6,9-10H,7-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate has a molecular weight of 282.32 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 177337883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).