tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate

C21H30N4O6S — CID 163697405

About tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 163697405) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
• PubChem CID: 163697405
• Molecular Formula: C21H30N4O6S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.19
• IUPAC Name: tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
• SMILES: C=C(CNC(=O)OC(C)(C)C)COc1ccc(S(=O)(=O)N2C[C@@H]3C(C(=O)NC)[C@@H]3C2)cn1
• InChI: InChI=1S/C21H30N4O6S/c1-13(8-24-20(27)31-21(2,3)4)12-30-17-7-6-14(9-23-17)32(28,29)25-10-15-16(11-25)18(15)19(26)22-5/h6-7,9,15-16,18H,1,8,10-12H2,2-5H3,(H,22,26)(H,24,27)/t15-,16+,18?
• InChIKey: JYBWMWUNAZYHMJ-BYICEURKSA-N
• XLogP: 1.15
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate (CID 163697405) is tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate is C=C(CNC(=O)OC(C)(C)C)COc1ccc(S(=O)(=O)N2C[C@@H]3C(C(=O)NC)[C@@H]3C2)cn1.

What is the InChIKey of tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?

The InChIKey is JYBWMWUNAZYHMJ-BYICEURKSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-13(8-24-20(27)31-21(2,3)4)12-30-17-7-6-14(9-23-17)32(28,29)25-10-15-16(11-25)18(15)19(26)22-5/h6-7,9,15-16,18H,1,8,10-12H2,2-5H3,(H,22,26)(H,24,27)/t15-,16+,18?.

What are the key properties of tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?

tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 466.56 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[(1S,5R)-6-(methylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 163697405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).