[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate

C24H20Cl2N2O4 — CID 16718975

IUPAC[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(C)=O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C24H20Cl2N2O4/c1-14(29)32-20-11-24(10-15-3-5-16(12-27)6-4-15)22(31-2)21(23(30)28(24)13-20)17-7-18(25)9-19(26)8-17/h3-9,20H,10-11,13H2,1-2H3/t20-,24?/m0/s1
InChIKeyFFLYKIOMXVAZQX-QHELBMECSA-N
MW471.34 g/mol
LogP4.38
Rot. Bonds5

About [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate

[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate (PubChem CID 16718975) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
PubChem CID16718975
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(C)=O)CC12Cc1ccc(C#N)cc1
InChIInChI=1S/C24H20Cl2N2O4/c1-14(29)32-20-11-24(10-15-3-5-16(12-27)6-4-15)22(31-2)21(23(30)28(24)13-20)17-7-18(25)9-19(26)8-17/h3-9,20H,10-11,13H2,1-2H3/t20-,24?/m0/s1
InChIKeyFFLYKIOMXVAZQX-QHELBMECSA-N
XLogP4.38
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate?
The IUPAC name of [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate (CID 16718975) is [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate.
What is the SMILES notation for [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate?
The canonical SMILES for [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(C)=O)CC12Cc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate?
The InChIKey is FFLYKIOMXVAZQX-QHELBMECSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c1-14(29)32-20-11-24(10-15-3-5-16(12-27)6-4-15)22(31-2)21(23(30)28(24)13-20)17-7-18(25)9-19(26)8-17/h3-9,20H,10-11,13H2,1-2H3/t20-,24?/m0/s1.
What are the key properties of [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate?
[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate has a molecular weight of 471.34 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate is sourced from PubChem (CID 16718975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).