methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate

C17H21N3O4 — CID 138857595

IUPACmethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
SMILESCOC(=O)c1c2ccccc2nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-9-11(10-19)20-14(15(21)23-4)12-7-5-6-8-13(12)18-20/h5-8,11H,9-10H2,1-4H3
InChIKeyNTHXTUZURGGPJW-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.61
Rot. Bonds2

About methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate

methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate (PubChem CID 138857595) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
PubChem CID138857595
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
SMILESCOC(=O)c1c2ccccc2nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-9-11(10-19)20-14(15(21)23-4)12-7-5-6-8-13(12)18-20/h5-8,11H,9-10H2,1-4H3
InChIKeyNTHXTUZURGGPJW-UHFFFAOYSA-N
XLogP2.61
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
methyl 2-cyclopropyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 126617375
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
CID 155354427
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl 3-(5-fluorosulfonylpyrazol-1-yl)azetidine-1-carboxylate
CID 167739273
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate?
The IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate (CID 138857595) is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate is COC(=O)c1c2ccccc2nn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate?
The InChIKey is NTHXTUZURGGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-9-11(10-19)20-14(15(21)23-4)12-7-5-6-8-13(12)18-20/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate?
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate is sourced from PubChem (CID 138857595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).