tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

C13H18ClFN4O4 — CID 118288794

IUPACtert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncc([N+](=O)[O-])c2Cl)[C@@H](F)C1
InChIInChI=1S/C13H18ClFN4O4/c1-13(2,3)23-12(20)17-5-4-9(8(15)7-17)18-11(14)10(6-16-18)19(21)22/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyZOSHNGODIFQKNX-IUCAKERBSA-N
MW348.76 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 118288794) has the molecular formula C13H18ClFN4O4 and a molecular weight of 348.76 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID118288794
Molecular FormulaC13H18ClFN4O4
Molecular Weight348.76 g/mol
Exact Mass348.10
IUPAC Nametert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ncc([N+](=O)[O-])c2Cl)[C@@H](F)C1
InChIInChI=1S/C13H18ClFN4O4/c1-13(2,3)23-12(20)17-5-4-9(8(15)7-17)18-11(14)10(6-16-18)19(21)22/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyZOSHNGODIFQKNX-IUCAKERBSA-N
XLogP2.96
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 52.96
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 (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 118288794) is tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2ncc([N+](=O)[O-])c2Cl)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZOSHNGODIFQKNX-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18ClFN4O4/c1-13(2,3)23-12(20)17-5-4-9(8(15)7-17)18-11(14)10(6-16-18)19(21)22/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118288794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).