tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C18H30N4O2 — CID 126819316

IUPACtert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1c(NC2CCC3CN(C(=O)OC(C)(C)C)CC3C2)cnn1C
InChIInChI=1S/C18H30N4O2/c1-12-16(9-19-21(12)5)20-15-7-6-13-10-22(11-14(13)8-15)17(23)24-18(2,3)4/h9,13-15,20H,6-8,10-11H2,1-5H3
InChIKeyYSZJOZXCHFQRAP-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 126819316) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID126819316
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCc1c(NC2CCC3CN(C(=O)OC(C)(C)C)CC3C2)cnn1C
InChIInChI=1S/C18H30N4O2/c1-12-16(9-19-21(12)5)20-15-7-6-13-10-22(11-14(13)8-15)17(23)24-18(2,3)4/h9,13-15,20H,6-8,10-11H2,1-5H3
InChIKeyYSZJOZXCHFQRAP-UHFFFAOYSA-N
XLogP3.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126818908
tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3aS)-5-[4-(1,3-dimethylpyrazol-4-yl)-2,3-difluoroanilino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 138578594
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 126819316) is tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is Cc1c(NC2CCC3CN(C(=O)OC(C)(C)C)CC3C2)cnn1C.
What is the InChIKey of tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is YSZJOZXCHFQRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12-16(9-19-21(12)5)20-15-7-6-13-10-22(11-14(13)8-15)17(23)24-18(2,3)4/h9,13-15,20H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 126819316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).