[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

C27H34N2O3 — CID 172734707

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 172734707) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
• PubChem CID: 172734707
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)OCCC3NC(=O)O[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C27H34N2O3/c1-27(2,3)21-6-4-5-19(15-21)20-7-8-22-23(11-14-31-24(22)16-20)28-26(30)32-25-17-29-12-9-18(25)10-13-29/h4-8,15-16,18,23,25H,9-14,17H2,1-3H3,(H,28,30)/t23?,25-/m1/s1
• InChIKey: IGRVRFQIEUMIOJ-XSWBTSGESA-N
• XLogP: 5.30
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 172734707) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is CC(C)(C)c1cccc(-c2ccc3c(c2)OCCC3NC(=O)O[C@@H]2CN3CCC2CC3)c1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?

The InChIKey is IGRVRFQIEUMIOJ-XSWBTSGESA-N. The full InChI is InChI=1S/C27H34N2O3/c1-27(2,3)21-6-4-5-19(15-21)20-7-8-22-23(11-14-31-24(22)16-20)28-26(30)32-25-17-29-12-9-18(25)10-13-29/h4-8,15-16,18,23,25H,9-14,17H2,1-3H3,(H,28,30)/t23?,25-/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 172734707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).