tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

C13H19FN4O4 — CID 118288873

IUPACtert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H19FN4O4/c1-8-10(18(20)21)5-15-17(8)11-7-16(6-9(11)14)12(19)22-13(2,3)4/h5,9,11H,6-7H2,1-4H3
InChIKeyGMFRALDIYOQUIF-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 118288873) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID118288873
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H19FN4O4/c1-8-10(18(20)21)5-15-17(8)11-7-16(6-9(11)14)12(19)22-13(2,3)4/h5,9,11H,6-7H2,1-4H3
InChIKeyGMFRALDIYOQUIF-UHFFFAOYSA-N
XLogP2.23
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (CID 118288873) is tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is Cc1c([N+](=O)[O-])cnn1C1CN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is GMFRALDIYOQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O4/c1-8-10(18(20)21)5-15-17(8)11-7-16(6-9(11)14)12(19)22-13(2,3)4/h5,9,11H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118288873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).