tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C21H30FN3O4 — CID 156778613

About tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 156778613) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
• PubChem CID: 156778613
• Molecular Formula: C21H30FN3O4
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.22
• IUPAC Name: tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
• SMILES: CC(C)(C)CNc1nc2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc2o1
• InChI: InChI=1S/C21H30FN3O4/c1-20(2,3)13-24-18-25-16-8-7-15(9-17(16)28-18)27-12-14(10-22)11-23-19(26)29-21(4,5)6/h7-10H,11-13H2,1-6H3,(H,23,26)(H,24,25)/b14-10+
• InChIKey: WRUFGOOXBDRJBK-GXDHUFHOSA-N
• XLogP: 5.04
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 156778613) is tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)CNc1nc2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc2o1.

What is the InChIKey of tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?

The InChIKey is WRUFGOOXBDRJBK-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-20(2,3)13-24-18-25-16-8-7-15(9-17(16)28-18)27-12-14(10-22)11-23-19(26)29-21(4,5)6/h7-10H,11-13H2,1-6H3,(H,23,26)(H,24,25)/b14-10+.

What are the key properties of tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?

tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 407.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 156778613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).