N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide

C23H21BrCl2N2O3 — CID 69123086

IUPACN-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]2(Cc3ccc(Br)cc3)C[C@H](NC(C)=O)CN12
InChIInChI=1S/C23H21BrCl2N2O3/c1-13(29)27-19-11-23(10-14-3-5-16(24)6-4-14)21(30)20(22(31-2)28(23)12-19)15-7-17(25)9-18(26)8-15/h3-9,19H,10-12H2,1-2H3,(H,27,29)/t19-,23+/m0/s1
InChIKeyRFYQAQKIXOEPDD-WMZHIEFXSA-N
MW524.24 g/mol
LogP4.85
Rot. Bonds5

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

N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide (PubChem CID 69123086) has the molecular formula C23H21BrCl2N2O3 and a molecular weight of 524.24 g/mol. Its IUPAC name is N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide
PubChem CID69123086
Molecular FormulaC23H21BrCl2N2O3
Molecular Weight524.24 g/mol
Exact Mass522.01
IUPAC NameN-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]2(Cc3ccc(Br)cc3)C[C@H](NC(C)=O)CN12
InChIInChI=1S/C23H21BrCl2N2O3/c1-13(29)27-19-11-23(10-14-3-5-16(24)6-4-14)21(30)20(22(31-2)28(23)12-19)15-7-17(25)9-18(26)8-15/h3-9,19H,10-12H2,1-2H3,(H,27,29)/t19-,23+/m0/s1
InChIKeyRFYQAQKIXOEPDD-WMZHIEFXSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one
CID 69123372
[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate
CID 11671496
N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
CID 69123305
[(2S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] acetate
CID 16718975
N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide
CID 69123073
N-[(6S,7aR)-2-(3,5-dichlorophenyl)-1,3-dioxo-7a-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl]pyrrolidine-1-carboxamide
CID 69216268
N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]acetamide
CID 49348733
4-[[(2S,8S)-2-azido-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
CID 91333473
(6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione
CID 90713303
4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid
CID 18682541
N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
N-[9-[(4-chlorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetamide
CID 20522626

Frequently Asked Questions

What is the IUPAC name of N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide?
The IUPAC name of N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide (CID 69123086) is N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide.
What is the SMILES notation for N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide?
The canonical SMILES for N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]2(Cc3ccc(Br)cc3)C[C@H](NC(C)=O)CN12.
What is the InChIKey of N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide?
The InChIKey is RFYQAQKIXOEPDD-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O3/c1-13(29)27-19-11-23(10-14-3-5-16(24)6-4-14)21(30)20(22(31-2)28(23)12-19)15-7-17(25)9-18(26)8-15/h3-9,19H,10-12H2,1-2H3,(H,27,29)/t19-,23+/m0/s1.
What are the key properties of N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide?
N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide has a molecular weight of 524.24 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-5-methoxy-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]acetamide is sourced from PubChem (CID 69123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).