tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C17H27N3O2S — CID 126818908

IUPACtert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(NCc3nccs3)CC2C1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)22-16(21)20-10-12-4-5-14(8-13(12)11-20)19-9-15-18-6-7-23-15/h6-7,12-14,19H,4-5,8-11H2,1-3H3
InChIKeyKIWSMRDBJDWIIP-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 126818908) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID126818908
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(NCc3nccs3)CC2C1
InChIInChI=1S/C17H27N3O2S/c1-17(2,3)22-16(21)20-10-12-4-5-14(8-13(12)11-20)19-9-15-18-6-7-23-15/h6-7,12-14,19H,4-5,8-11H2,1-3H3
InChIKeyKIWSMRDBJDWIIP-UHFFFAOYSA-N
XLogP3.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-3-(1,3-thiazol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 126831141
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629653
tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
CID 104954266
4-methyl-N-(1,3-thiazol-2-ylmethyl)cyclohexan-1-amine
CID 58902693
tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126819316
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 2-[2-(1,3-thiazol-2-ylmethylamino)cyclopentyl]piperidine-1-carboxylate
CID 113248728
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
4-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxamide
CID 61283472
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 126818908) is tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(NCc3nccs3)CC2C1.
What is the InChIKey of tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is KIWSMRDBJDWIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-17(2,3)22-16(21)20-10-12-4-5-14(8-13(12)11-20)19-9-15-18-6-7-23-15/h6-7,12-14,19H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 126818908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).