tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

C22H29F2N3O3 — CID 126485967

IUPACtert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc3c(cnn3C3CCCCO3)cc2F)[C@@H](F)C1
InChIInChI=1S/C22H29F2N3O3/c1-22(2,3)30-21(28)26-8-7-15(18(24)13-26)16-11-19-14(10-17(16)23)12-25-27(19)20-6-4-5-9-29-20/h10-12,15,18,20H,4-9,13H2,1-3H3/t15-,18-,20?/m0/s1
InChIKeyLAKXIFYICIAIJP-JBJJAQNESA-N
MW421.49 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (PubChem CID 126485967) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
PubChem CID126485967
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cc3c(cnn3C3CCCCO3)cc2F)[C@@H](F)C1
InChIInChI=1S/C22H29F2N3O3/c1-22(2,3)30-21(28)26-8-7-15(18(24)13-26)16-11-19-14(10-17(16)23)12-25-27(19)20-6-4-5-9-29-20/h10-12,15,18,20H,4-9,13H2,1-3H3/t15-,18-,20?/m0/s1
InChIKeyLAKXIFYICIAIJP-JBJJAQNESA-N
XLogP4.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.94
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-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (CID 126485967) is tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cc3c(cnn3C3CCCCO3)cc2F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is LAKXIFYICIAIJP-JBJJAQNESA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-22(2,3)30-21(28)26-8-7-15(18(24)13-26)16-11-19-14(10-17(16)23)12-25-27(19)20-6-4-5-9-29-20/h10-12,15,18,20H,4-9,13H2,1-3H3/t15-,18-,20?/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.94, 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-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126485967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).