tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate

C29H31NO7 — CID 166447045

About tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate (PubChem CID 166447045) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate
• PubChem CID: 166447045
• Molecular Formula: C29H31NO7
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CO)c1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H31NO7/c1-29(2,3)37-28(32)30-22(17-31)27-20(18-7-9-23-25(15-18)35-13-11-33-23)5-4-6-21(27)19-8-10-24-26(16-19)36-14-12-34-24/h4-10,15-16,22,31H,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: INYGUFXPJNVIPZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate (CID 166447045) is tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate?

The InChIKey is INYGUFXPJNVIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-29(2,3)37-28(32)30-22(17-31)27-20(18-7-9-23-25(15-18)35-13-11-33-23)5-4-6-21(27)19-8-10-24-26(16-19)36-14-12-34-24/h4-10,15-16,22,31H,11-14,17H2,1-3H3,(H,30,32).

What are the key properties of tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate?

tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 505.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 166447045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).