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

C19H26ClFN2O4 — CID 10621037

IUPACtert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C
InChIInChI=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+
InChIKeyZOWPEYLXDXFHKJ-BQYQJAHWSA-N
MW400.88 g/mol
LogP5.25
Rot. Bonds3

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 Nametert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10621037
Molecular FormulaC19H26ClFN2O4
Molecular Weight400.88 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/c1cc(Cl)cc(F)c1N)C(=O)OC(C)(C)C
InChIInChI=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+
InChIKeyZOWPEYLXDXFHKJ-BQYQJAHWSA-N
XLogP5.25
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).