tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate

C26H26ClNO2 — CID 24945189

IUPACtert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1Cl)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClNO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1
InChIKeySWHYUCKBIROVHB-HSZRJFAPSA-N
MW419.95 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate

tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate (PubChem CID 24945189) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
PubChem CID24945189
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Nametert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1Cl)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClNO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1
InChIKeySWHYUCKBIROVHB-HSZRJFAPSA-N
XLogP6.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.13
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-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate (CID 24945189) is tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1Cl)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is SWHYUCKBIROVHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-26(2,3)30-25(29)23(18-21-16-10-11-17-22(21)27)28-24(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23H,18H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate?
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 419.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 24945189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).