benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate

C20H22N2O5 — CID 38450481

About benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 38450481) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 38450481
• Molecular Formula: C20H22N2O5
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.15
• IUPAC Name: benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C20H22N2O5/c1-14(22-20(24)26-12-15-7-3-2-4-8-15)19(23)21-11-16-13-25-17-9-5-6-10-18(17)27-16/h2-10,14,16H,11-13H2,1H3,(H,21,23)(H,22,24)/t14-,16-/m0/s1
• InChIKey: AIYLUOUMMYDEDV-HOCLYGCPSA-N
• XLogP: 2.26
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 38450481) is benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is AIYLUOUMMYDEDV-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(22-20(24)26-12-15-7-3-2-4-8-15)19(23)21-11-16-13-25-17-9-5-6-10-18(17)27-16/h2-10,14,16H,11-13H2,1H3,(H,21,23)(H,22,24)/t14-,16-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 38450481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).