tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate

C11H19N3O2 — CID 141015340

IUPACtert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=NNCC2C1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8,12H,4-7H2,1-3H3
InChIKeyUXIUYYLTVOCNLX-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.20
Rot. Bonds

About tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 141015340) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID141015340
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=NNCC2C1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8,12H,4-7H2,1-3H3
InChIKeyUXIUYYLTVOCNLX-UHFFFAOYSA-N
XLogP1.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 141015340) is tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2=NNCC2C1.
What is the InChIKey of tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UXIUYYLTVOCNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 141015340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).