tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate

C28H32Cl2FNO3 — CID 144850441

IUPACtert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate
SMILESC[C@@H]1CC/C(=C/Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H32Cl2FNO3/c1-17-5-6-18(14-32(17)15-19-9-21(29)11-22(30)10-19)16-34-26-13-25(31)24(12-23(26)20-7-8-20)27(33)35-28(2,3)4/h9-13,16-17,20H,5-8,14-15H2,1-4H3/b18-16-/t17-/m1/s1
InChIKeyZAFWVYLKSZGJQB-FXBHHXAOSA-N
MW520.47 g/mol
LogP7.91
Rot. Bonds6

About tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate (PubChem CID 144850441) has the molecular formula C28H32Cl2FNO3 and a molecular weight of 520.47 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate
PubChem CID144850441
Molecular FormulaC28H32Cl2FNO3
Molecular Weight520.47 g/mol
Exact Mass519.17
IUPAC Nametert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate
SMILESC[C@@H]1CC/C(=C/Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H32Cl2FNO3/c1-17-5-6-18(14-32(17)15-19-9-21(29)11-22(30)10-19)16-34-26-13-25(31)24(12-23(26)20-7-8-20)27(33)35-28(2,3)4/h9-13,16-17,20H,5-8,14-15H2,1-4H3/b18-16-/t17-/m1/s1
InChIKeyZAFWVYLKSZGJQB-FXBHHXAOSA-N
XLogP7.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate (CID 144850441) is tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate is C[C@@H]1CC/C(=C/Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate?
The InChIKey is ZAFWVYLKSZGJQB-FXBHHXAOSA-N. The full InChI is InChI=1S/C28H32Cl2FNO3/c1-17-5-6-18(14-32(17)15-19-9-21(29)11-22(30)10-19)16-34-26-13-25(31)24(12-23(26)20-7-8-20)27(33)35-28(2,3)4/h9-13,16-17,20H,5-8,14-15H2,1-4H3/b18-16-/t17-/m1/s1.
What are the key properties of tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate has a molecular weight of 520.47 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[(Z)-[(6R)-1-[(3,5-dichlorophenyl)methyl]-6-methylpiperidin-3-ylidene]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 144850441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).