tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate

C17H24N4O2 — CID 97056352

IUPACtert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N[C@H]3CCCNC3)ccc21
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-15-7-6-13(9-12(15)10-19-21)20-14-5-4-8-18-11-14/h6-7,9-10,14,18,20H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyWLVYDODNFWRRNY-AWEZNQCLSA-N
MW316.41 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate (PubChem CID 97056352) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
PubChem CID97056352
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N[C@H]3CCCNC3)ccc21
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-15-7-6-13(9-12(15)10-19-21)20-14-5-4-8-18-11-14/h6-7,9-10,14,18,20H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyWLVYDODNFWRRNY-AWEZNQCLSA-N
XLogP2.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 143370581
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361889
tert-butyl 5-[[2-[3-(pyrrolidine-2-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 68791723
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl N-[5-(azepan-4-ylamino)-2-pyridinyl]carbamate
CID 86775642
tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
CID 175369381
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
CID 68673381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate (CID 97056352) is tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(N[C@H]3CCCNC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate?
The InChIKey is WLVYDODNFWRRNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-15-7-6-13(9-12(15)10-19-21)20-14-5-4-8-18-11-14/h6-7,9-10,14,18,20H,4-5,8,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 97056352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).