tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

C13H19FN4O4 — CID 118288904

IUPACtert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H19FN4O4/c1-13(2,3)22-12(19)16-6-9(14)4-10(7-16)17-8-11(5-15-17)18(20)21/h5,8-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyDAWQVYQDEFUACQ-UWVGGRQHSA-N
MW314.32 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118288904) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118288904
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Nametert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H19FN4O4/c1-13(2,3)22-12(19)16-6-9(14)4-10(7-16)17-8-11(5-15-17)18(20)21/h5,8-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyDAWQVYQDEFUACQ-UWVGGRQHSA-N
XLogP2.31
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 ≤ 52.31
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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Related Compounds

4-(4-nitro-1H-pyrazol-1-yl)-1-(piperidin-1-yl)butan-1-one
CID 1512406
tert-butyl 4-(4-amino-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 27281520
tert-butyl 4-(3-methyl-4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118961721
Tert-butyl 3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 67970326
1-(2-fluoroethyl)-4-(4-nitro-1H-pyrazol-1-yl)piperidine
CID 117908424
Tert-butyl 3-fluoro-4-(4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118139433
tert-butyl 4-(4-amino-1H-pyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118155984
Tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
3-Fluoro-1-methyl-4-(4-nitro-1h-pyrazol-1-yl)piperidine
CID 118288740
tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288794
tert-butyl (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288799
tert-butyl (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118288904) is tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is DAWQVYQDEFUACQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19FN4O4/c1-13(2,3)22-12(19)16-6-9(14)4-10(7-16)17-8-11(5-15-17)18(20)21/h5,8-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118288904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).