tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C13H21N3O3 — CID 69371446

IUPACtert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(C)C1=O
InChIInChI=1S/C13H21N3O3/c1-12(2,3)19-11(18)16-7-6-9-13(4,8-16)10(17)15(5)14-9/h6-8H2,1-5H3/t13-/m1/s1
InChIKeyZXBNJJPALOJWKG-CYBMUJFWSA-N
MW267.33 g/mol
LogP1.46
Rot. Bonds

About tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 69371446) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID69371446
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(C)C1=O
InChIInChI=1S/C13H21N3O3/c1-12(2,3)19-11(18)16-7-6-9-13(4,8-16)10(17)15(5)14-9/h6-8H2,1-5H3/t13-/m1/s1
InChIKeyZXBNJJPALOJWKG-CYBMUJFWSA-N
XLogP1.46
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57236581
2,3a-dimethyl-5-[2-methyl-2-(methylamino)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 18685041
tert-butyl 2-methyl-3-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 70242246
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine
CID 91112698
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 69371446) is tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CN1N=C2CCN(C(=O)OC(C)(C)C)C[C@@]2(C)C1=O.
What is the InChIKey of tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZXBNJJPALOJWKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-12(2,3)19-11(18)16-7-6-9-13(4,8-16)10(17)15(5)14-9/h6-8H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR)-2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69371446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).