[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

C29H34FN3O5 — CID 11562702

About [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine (PubChem CID 11562702) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.

Molecular Properties

• Compound Name: [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
• PubChem CID: 11562702
• Molecular Formula: C29H34FN3O5
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.25
• IUPAC Name: [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
• SMILES: Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.NC(=O)OC[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C19H20FNO3.C10H14N2O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-6,9,14,17,21H,7-8,10-12H2;1-5,9H,6-7,11H2,(H2,12,13)/t14-,17-;9-/m01/s1
• InChIKey: AOLXIUBZZFPMQI-AHLLSKBISA-N
• XLogP: 3.98
• TPSA: 118.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?

The IUPAC name of [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine (CID 11562702) is [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.

What is the SMILES notation for [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?

The canonical SMILES for [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine is Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.NC(=O)OC[C@H](N)Cc1ccccc1.

What is the InChIKey of [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?

The InChIKey is AOLXIUBZZFPMQI-AHLLSKBISA-N. The full InChI is InChI=1S/C19H20FNO3.C10H14N2O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-6,9,14,17,21H,7-8,10-12H2;1-5,9H,6-7,11H2,(H2,12,13)/t14-,17-;9-/m01/s1.

What are the key properties of [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?

[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine has a molecular weight of 523.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 11562702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).