tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate

C31H42N2O4 — CID 153378805

About tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate

tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate (PubChem CID 153378805) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
• PubChem CID: 153378805
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)C1(CC2(C)C)CC(C)(C)c2ccc(NC(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C31H42N2O4/c1-27(2,3)36-25(34)32-19-11-13-21-23(15-19)31(17-29(21,7)8)18-30(9,10)22-14-12-20(16-24(22)31)33-26(35)37-28(4,5)6/h11-16H,17-18H2,1-10H3,(H,32,34)(H,33,35)
• InChIKey: AXLXBQPGXUZOAG-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate?

The IUPAC name of tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate (CID 153378805) is tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)C1(CC2(C)C)CC(C)(C)c2ccc(NC(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate?

The InChIKey is AXLXBQPGXUZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-27(2,3)36-25(34)32-19-11-13-21-23(15-19)31(17-29(21,7)8)18-30(9,10)22-14-12-20(16-24(22)31)33-26(35)37-28(4,5)6/h11-16H,17-18H2,1-10H3,(H,32,34)(H,33,35).

What are the key properties of tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate?

tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate has a molecular weight of 506.69 g/mol, XLogP of 8.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate is sourced from PubChem (CID 153378805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).