tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

C22H30FN3O3 — CID 126485826

IUPACtert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc3cnn(C4CCCCO4)c3c2)[C@@H](F)C1
InChIInChI=1S/C22H30FN3O3/c1-22(2,3)29-21(27)25-10-9-17(18(23)14-25)15-7-8-16-13-24-26(19(16)12-15)20-6-4-5-11-28-20/h7-8,12-13,17-18,20H,4-6,9-11,14H2,1-3H3/t17-,18-,20?/m0/s1
InChIKeyFDZAXFQXLSMCNZ-IJXZTRCJSA-N
MW403.50 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (PubChem CID 126485826) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
PubChem CID126485826
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc3cnn(C4CCCCO4)c3c2)[C@@H](F)C1
InChIInChI=1S/C22H30FN3O3/c1-22(2,3)29-21(27)25-10-9-17(18(23)14-25)15-7-8-16-13-24-26(19(16)12-15)20-6-4-5-11-28-20/h7-8,12-13,17-18,20H,4-6,9-11,14H2,1-3H3/t17-,18-,20?/m0/s1
InChIKeyFDZAXFQXLSMCNZ-IJXZTRCJSA-N
XLogP4.80
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (CID 126485826) is tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc3cnn(C4CCCCO4)c3c2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is FDZAXFQXLSMCNZ-IJXZTRCJSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-22(2,3)29-21(27)25-10-9-17(18(23)14-25)15-7-8-16-13-24-26(19(16)12-15)20-6-4-5-11-28-20/h7-8,12-13,17-18,20H,4-6,9-11,14H2,1-3H3/t17-,18-,20?/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).