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

C14H21FIN3O2 — CID 146567959

IUPACtert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c(I)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C14H21FIN3O2/c1-9-11(16)7-17-19(9)12-5-6-18(8-10(12)15)13(20)21-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m0/s1
InChIKeyWUVYDKOZMHULBR-JQWIXIFHSA-N
MW409.24 g/mol
LogP3.32
Rot. Bonds1

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

tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 146567959) has the molecular formula C14H21FIN3O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID146567959
Molecular FormulaC14H21FIN3O2
Molecular Weight409.24 g/mol
Exact Mass409.07
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c(I)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C14H21FIN3O2/c1-9-11(16)7-17-19(9)12-5-6-18(8-10(12)15)13(20)21-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m0/s1
InChIKeyWUVYDKOZMHULBR-JQWIXIFHSA-N
XLogP3.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (CID 146567959) is tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is Cc1c(I)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is WUVYDKOZMHULBR-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H21FIN3O2/c1-9-11(16)7-17-19(9)12-5-6-18(8-10(12)15)13(20)21-14(2,3)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 146567959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).