tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H32ClN3O4S — CID 70259247

About tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70259247) has the molecular formula C23H32ClN3O4S and a molecular weight of 482.05 g/mol. Its IUPAC name is tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 70259247
• Molecular Formula: C23H32ClN3O4S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.18
• IUPAC Name: tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(N)cc(Cl)c3)CCCC2CS1
• InChI: InChI=1S/C23H32ClN3O4S/c1-21(2,3)30-19(28)27(20(29)31-22(4,5)6)18-26-23(9-7-8-14(23)13-32-18)15-10-16(24)12-17(25)11-15/h10-12,14H,7-9,13,25H2,1-6H3/t14?,23-/m0/s1
• InChIKey: OJINEWWBRDCJKM-AQJFCTLQSA-N
• XLogP: 6.19
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70259247) is tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(N)cc(Cl)c3)CCCC2CS1.

What is the InChIKey of tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is OJINEWWBRDCJKM-AQJFCTLQSA-N. The full InChI is InChI=1S/C23H32ClN3O4S/c1-21(2,3)30-19(28)27(20(29)31-22(4,5)6)18-26-23(9-7-8-14(23)13-32-18)15-10-16(24)12-17(25)11-15/h10-12,14H,7-9,13,25H2,1-6H3/t14?,23-/m0/s1.

What are the key properties of tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 482.05 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70259247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).