tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate

C21H29ClFN3O3 — CID 134373390

IUPACtert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)[C@@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H29ClFN3O3/c1-20(2,3)29-19(28)26-8-6-13(7-9-26)21(4,5)18(27)15-16(23)14(22)10-12-11-24-25-17(12)15/h10-11,13,18,27H,6-9H2,1-5H3,(H,24,25)/t18-/m0/s1
InChIKeySWAASKXSDSWCHB-SFHVURJKSA-N
MW425.93 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate (PubChem CID 134373390) has the molecular formula C21H29ClFN3O3 and a molecular weight of 425.93 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate
PubChem CID134373390
Molecular FormulaC21H29ClFN3O3
Molecular Weight425.93 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)[C@@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C21H29ClFN3O3/c1-20(2,3)29-19(28)26-8-6-13(7-9-26)21(4,5)18(27)15-16(23)14(22)10-12-11-24-25-17(12)15/h10-11,13,18,27H,6-9H2,1-5H3,(H,24,25)/t18-/m0/s1
InChIKeySWAASKXSDSWCHB-SFHVURJKSA-N
XLogP5.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate (CID 134373390) is tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(C)[C@@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate?
The InChIKey is SWAASKXSDSWCHB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29ClFN3O3/c1-20(2,3)29-19(28)26-8-6-13(7-9-26)21(4,5)18(27)15-16(23)14(22)10-12-11-24-25-17(12)15/h10-11,13,18,27H,6-9H2,1-5H3,(H,24,25)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate has a molecular weight of 425.93 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134373390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).