Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

C₁₃H₂₃NO₇ — CID 118520791

About Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (PubChem CID 118520791) has the molecular formula C₁₃H₂₃NO₇ and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
• PubChem CID: 118520791
• Molecular Formula: C₁₃H₂₃NO₇
• Molecular Weight: 305.33 g/mol
• Exact Mass: 305.15
• IUPAC Name: tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1[C@@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14(4)7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,5-6H2,1-4H3/t7-,8-,9-,10-,13+/m1/s1
• InChIKey: LGLYGISPBZZYBP-ACDNLYMZSA-N
• XLogP: -0.94
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.33
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (CID 118520791) is tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?

The InChIKey is LGLYGISPBZZYBP-ACDNLYMZSA-N. The full InChI is InChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14(4)7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,5-6H2,1-4H3/t7-,8-,9-,10-,13+/m1/s1.

What are the key properties of Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?

Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate has a molecular weight of 305.33 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 118520791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118520791 — identifiers, structure, computed properties (public domain)

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