tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate

C30H40N2O2 — CID 122463372

About tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 122463372) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 122463372
• Molecular Formula: C30H40N2O2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.31
• IUPAC Name: tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(CN2CCC(CNC3CC34CCCc3ccccc34)CC2)cc1
• InChI: InChI=1S/C30H40N2O2/c1-29(2,3)34-28(33)25-12-10-23(11-13-25)21-32-17-14-22(15-18-32)20-31-27-19-30(27)16-6-8-24-7-4-5-9-26(24)30/h4-5,7,9-13,22,27,31H,6,8,14-21H2,1-3H3
• InChIKey: NJNGUDXJGUFJJK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate (CID 122463372) is tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CCC(CNC3CC34CCCc3ccccc34)CC2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?

The InChIKey is NJNGUDXJGUFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-29(2,3)34-28(33)25-12-10-23(11-13-25)21-32-17-14-22(15-18-32)20-31-27-19-30(27)16-6-8-24-7-4-5-9-26(24)30/h4-5,7,9-13,22,27,31H,6,8,14-21H2,1-3H3.

What are the key properties of tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?

tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 460.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122463372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).