tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate

C11H21N3O2 — CID 57218991

IUPACtert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NNCC2C1
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8-9,12-13H,4-7H2,1-3H3
InChIKeyLMOIOVYJVCXEHC-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.72
Rot. Bonds

About tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 57218991) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID57218991
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NNCC2C1
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8-9,12-13H,4-7H2,1-3H3
InChIKeyLMOIOVYJVCXEHC-UHFFFAOYSA-N
XLogP0.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169078814
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 57218991) is tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2NNCC2C1.
What is the InChIKey of tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is LMOIOVYJVCXEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9/h8-9,12-13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 57218991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).