tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate

C17H24N4O2 — CID 106637548

IUPACtert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cccc2cn[nH]c12
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-18-14-8-4-6-12-10-19-20-15(12)14/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3,(H,19,20)
InChIKeyHPPNJAYHQDCXKG-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106637548) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106637548
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cccc2cn[nH]c12
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-18-14-8-4-6-12-10-19-20-15(12)14/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3,(H,19,20)
InChIKeyHPPNJAYHQDCXKG-UHFFFAOYSA-N
XLogP3.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[[(2-methyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 106634097
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
CID 142118284
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazol-7-amine
CID 62657519
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate (CID 106637548) is tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1cccc2cn[nH]c12.
What is the InChIKey of tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HPPNJAYHQDCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-18-14-8-4-6-12-10-19-20-15(12)14/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106637548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).