tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate

C18H25N3O2 — CID 175471046

IUPACtert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC[C@@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N3O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20)/t12?,16-/m0/s1
InChIKeyUSYQOPBMTADJJJ-INSVYWFGSA-N
MW315.42 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate

tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 175471046) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
PubChem CID175471046
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC[C@@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25N3O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20)/t12?,16-/m0/s1
InChIKeyUSYQOPBMTADJJJ-INSVYWFGSA-N
XLogP4.27
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate (CID 175471046) is tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate is CC1CC[C@@H](c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is USYQOPBMTADJJJ-INSVYWFGSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,19,20)/t12?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate?
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175471046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).