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

C13H19FN4O4 — CID 175819338

IUPACbutyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)[C@@H](F)C1
InChIInChI=1S/C13H19FN4O4/c1-2-3-6-22-13(19)16-5-4-12(11(14)9-16)17-8-10(7-15-17)18(20)21/h7-8,11-12H,2-6,9H2,1H3/t11-,12-/m0/s1
InChIKeyFVEQOLNWOQGENU-RYUDHWBXSA-N
MW314.32 g/mol
LogP2.31
Rot. Bonds5

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

butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 175819338) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID175819338
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Namebutyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)[C@@H](F)C1
InChIInChI=1S/C13H19FN4O4/c1-2-3-6-22-13(19)16-5-4-12(11(14)9-16)17-8-10(7-15-17)18(20)21/h7-8,11-12H,2-6,9H2,1H3/t11-,12-/m0/s1
InChIKeyFVEQOLNWOQGENU-RYUDHWBXSA-N
XLogP2.31
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 175819338) is butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CC[C@H](n2cc([N+](=O)[O-])cn2)[C@@H](F)C1.
What is the InChIKey of butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is FVEQOLNWOQGENU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19FN4O4/c1-2-3-6-22-13(19)16-5-4-12(11(14)9-16)17-8-10(7-15-17)18(20)21/h7-8,11-12H,2-6,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175819338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).