tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate

C21H23ClFNO2 — CID 135054809

IUPACtert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFNO2/c1-20(2,3)26-19(25)21(4,13-15-7-11-18(23)12-8-15)24-14-16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-4H3/b24-14+/t21-/m1/s1
InChIKeyVCIMFPRMLHCUER-JHXRPTDYSA-N
MW375.87 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate

tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 135054809) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate
PubChem CID135054809
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Nametert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFNO2/c1-20(2,3)26-19(25)21(4,13-15-7-11-18(23)12-8-15)24-14-16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-4H3/b24-14+/t21-/m1/s1
InChIKeyVCIMFPRMLHCUER-JHXRPTDYSA-N
XLogP5.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate (CID 135054809) is tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@@](C)(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The InChIKey is VCIMFPRMLHCUER-JHXRPTDYSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c1-20(2,3)26-19(25)21(4,13-15-7-11-18(23)12-8-15)24-14-16-5-9-17(22)10-6-16/h5-12,14H,13H2,1-4H3/b24-14+/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate?
tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 375.87 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 135054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).