tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate

C26H37ClF2N2O2 — CID 146430754

IUPACtert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(/C=C(/Cl)c1cccnc1C)CCCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37ClF2N2O2/c1-18(2)20(16-23(27)22-11-9-14-30-19(22)3)10-7-8-13-26(28,29)21-12-15-31(17-21)24(32)33-25(4,5)6/h9,11,14,16,21H,7-8,10,12-13,15,17H2,1-6H3/b23-16+
InChIKeyZSPUSYUXFCSOND-XQNSMLJCSA-N
MW483.04 g/mol
LogP7.76
Rot. Bonds8

About tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate (PubChem CID 146430754) has the molecular formula C26H37ClF2N2O2 and a molecular weight of 483.04 g/mol. Its IUPAC name is tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate
PubChem CID146430754
Molecular FormulaC26H37ClF2N2O2
Molecular Weight483.04 g/mol
Exact Mass482.25
IUPAC Nametert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(/C=C(/Cl)c1cccnc1C)CCCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H37ClF2N2O2/c1-18(2)20(16-23(27)22-11-9-14-30-19(22)3)10-7-8-13-26(28,29)21-12-15-31(17-21)24(32)33-25(4,5)6/h9,11,14,16,21H,7-8,10,12-13,15,17H2,1-6H3/b23-16+
InChIKeyZSPUSYUXFCSOND-XQNSMLJCSA-N
XLogP7.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate (CID 146430754) is tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate is CC(C)=C(/C=C(/Cl)c1cccnc1C)CCCCC(F)(F)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZSPUSYUXFCSOND-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H37ClF2N2O2/c1-18(2)20(16-23(27)22-11-9-14-30-19(22)3)10-7-8-13-26(28,29)21-12-15-31(17-21)24(32)33-25(4,5)6/h9,11,14,16,21H,7-8,10,12-13,15,17H2,1-6H3/b23-16+.
What are the key properties of tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate has a molecular weight of 483.04 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146430754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).