butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

C13H21FN4O2 — CID 175819481

IUPACbutyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H](n2cc(N)cn2)[C@H](F)C1
InChIInChI=1S/C13H21FN4O2/c1-2-3-6-20-13(19)17-5-4-12(11(14)9-17)18-8-10(15)7-16-18/h7-8,11-12H,2-6,9,15H2,1H3/t11-,12-/m1/s1
InChIKeyVYMLGPZWBVQZGW-VXGBXAGGSA-N
MW284.34 g/mol
LogP1.99
Rot. Bonds4

About butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 175819481) has the molecular formula C13H21FN4O2 and a molecular weight of 284.34 g/mol. Its IUPAC name is butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID175819481
Molecular FormulaC13H21FN4O2
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Namebutyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H](n2cc(N)cn2)[C@H](F)C1
InChIInChI=1S/C13H21FN4O2/c1-2-3-6-20-13(19)17-5-4-12(11(14)9-17)18-8-10(15)7-16-18/h7-8,11-12H,2-6,9,15H2,1H3/t11-,12-/m1/s1
InChIKeyVYMLGPZWBVQZGW-VXGBXAGGSA-N
XLogP1.99
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 175819481) is butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is CCCCOC(=O)N1CC[C@@H](n2cc(N)cn2)[C@H](F)C1.
What is the InChIKey of butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is VYMLGPZWBVQZGW-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-2-3-6-20-13(19)17-5-4-12(11(14)9-17)18-8-10(15)7-16-18/h7-8,11-12H,2-6,9,15H2,1H3/t11-,12-/m1/s1.
What are the key properties of butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,4R)-4-(4-aminopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175819481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).