tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H26ClFN2O4 — CID 10621037

About tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10621037) has the molecular formula C19H26ClFN2O4 and a molecular weight of 400.88 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 10621037
• Molecular Formula: C19H26ClFN2O4
• Molecular Weight: 400.88 g/mol
• Exact Mass: 400.16
• IUPAC Name: tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C/C=C/c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26ClFN2O4/c1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)9-7-8-12-10-13(20)11-14(21)15(12)22/h7-8,10-11H,9,22H2,1-6H3/b8-7+
• InChIKey: ZOWPEYLXDXFHKJ-BQYQJAHWSA-N
• XLogP: 5.25
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.88
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10621037) is tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C/C=C/c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZOWPEYLXDXFHKJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H26ClFN2O4/c1-18(2,3)26-16(24)23(17(25)27-19(4,5)6)9-7-8-12-10-13(20)11-14(21)15(12)22/h7-8,10-11H,9,22H2,1-6H3/b8-7+.

What are the key properties of tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 400.88 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).