ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide

C24H22Br2N2O3 — CID 155755586

IUPACethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide
SMILESCCOC(=O)C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1.[Br-]
InChIInChI=1S/C24H22BrN2O3.BrH/c1-2-30-21(28)16-26-15-20-9-6-14-27(20)23(22(26)17-7-4-3-5-8-17)24(29)18-10-12-19(25)13-11-18;/h3-15,22-23H,2,16H2,1H3;1H/q+1;/p-1/t22-,23+;/m1./s1
InChIKeyDNXLZRIFQMLSGB-RFPXDPOKSA-M
MW546.26 g/mol
LogP1.43
Rot. Bonds6

About ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide

ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide (PubChem CID 155755586) has the molecular formula C24H22Br2N2O3 and a molecular weight of 546.26 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide
PubChem CID155755586
Molecular FormulaC24H22Br2N2O3
Molecular Weight546.26 g/mol
Exact Mass544.00
IUPAC Nameethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide
SMILESCCOC(=O)C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1.[Br-]
InChIInChI=1S/C24H22BrN2O3.BrH/c1-2-30-21(28)16-26-15-20-9-6-14-27(20)23(22(26)17-7-4-3-5-8-17)24(29)18-10-12-19(25)13-11-18;/h3-15,22-23H,2,16H2,1H3;1H/q+1;/p-1/t22-,23+;/m1./s1
InChIKeyDNXLZRIFQMLSGB-RFPXDPOKSA-M
XLogP1.43
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide?
The IUPAC name of ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide (CID 155755586) is ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide?
The canonical SMILES for ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide is CCOC(=O)C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1.[Br-].
What is the InChIKey of ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide?
The InChIKey is DNXLZRIFQMLSGB-RFPXDPOKSA-M. The full InChI is InChI=1S/C24H22BrN2O3.BrH/c1-2-30-21(28)16-26-15-20-9-6-14-27(20)23(22(26)17-7-4-3-5-8-17)24(29)18-10-12-19(25)13-11-18;/h3-15,22-23H,2,16H2,1H3;1H/q+1;/p-1/t22-,23+;/m1./s1.
What are the key properties of ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide?
ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide has a molecular weight of 546.26 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]acetate bromide is sourced from PubChem (CID 155755586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).