methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C19H31N3O5S — CID 91436199

IUPACmethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H31N3O5S/c1-18(2,3)27-17(25)20-19(12-21-8-6-5-7-9-21)10-14-22(16(19)24)13(11-28-14)15(23)26-4/h13-14H,5-12H2,1-4H3,(H,20,25)/t13-,14-,19-/m0/s1
InChIKeyBHTWEQJUFPXQBX-NJSLBKSFSA-N
MW413.54 g/mol
LogP1.58
Rot. Bonds4

About methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 91436199) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID91436199
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Namemethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H31N3O5S/c1-18(2,3)27-17(25)20-19(12-21-8-6-5-7-9-21)10-14-22(16(19)24)13(11-28-14)15(23)26-4/h13-14H,5-12H2,1-4H3,(H,20,25)/t13-,14-,19-/m0/s1
InChIKeyBHTWEQJUFPXQBX-NJSLBKSFSA-N
XLogP1.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 91436199) is methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CS[C@H]2C[C@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BHTWEQJUFPXQBX-NJSLBKSFSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-18(2,3)27-17(25)20-19(12-21-8-6-5-7-9-21)10-14-22(16(19)24)13(11-28-14)15(23)26-4/h13-14H,5-12H2,1-4H3,(H,20,25)/t13-,14-,19-/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 91436199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).