[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide

C17H19BrClNO5 — CID 70357997

IUPAC[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide
SMILESBr.COC1=CC(=O)OC1C(OC(=O)[C@@H]1CCCN1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO5.BrH/c1-22-13-9-14(20)23-16(13)15(10-5-2-3-6-11(10)18)24-17(21)12-7-4-8-19-12;/h2-3,5-6,9,12,15-16,19H,4,7-8H2,1H3;1H/t12-,15?,16?;/m0./s1
InChIKeyJQEOQMIRTSOADI-PXVZYFAQSA-N
MW432.70 g/mol
LogP2.71
Rot. Bonds5

About [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide

[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide (PubChem CID 70357997) has the molecular formula C17H19BrClNO5 and a molecular weight of 432.70 g/mol. Its IUPAC name is [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide.

Molecular Properties

Compound Name[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide
PubChem CID70357997
Molecular FormulaC17H19BrClNO5
Molecular Weight432.70 g/mol
Exact Mass431.01
IUPAC Name[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide
SMILESBr.COC1=CC(=O)OC1C(OC(=O)[C@@H]1CCCN1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO5.BrH/c1-22-13-9-14(20)23-16(13)15(10-5-2-3-6-11(10)18)24-17(21)12-7-4-8-19-12;/h2-3,5-6,9,12,15-16,19H,4,7-8H2,1H3;1H/t12-,15?,16?;/m0./s1
InChIKeyJQEOQMIRTSOADI-PXVZYFAQSA-N
XLogP2.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide?
The IUPAC name of [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide (CID 70357997) is [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide.
What is the SMILES notation for [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide?
The canonical SMILES for [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide is Br.COC1=CC(=O)OC1C(OC(=O)[C@@H]1CCCN1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide?
The InChIKey is JQEOQMIRTSOADI-PXVZYFAQSA-N. The full InChI is InChI=1S/C17H18ClNO5.BrH/c1-22-13-9-14(20)23-16(13)15(10-5-2-3-6-11(10)18)24-17(21)12-7-4-8-19-12;/h2-3,5-6,9,12,15-16,19H,4,7-8H2,1H3;1H/t12-,15?,16?;/m0./s1.
What are the key properties of [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide?
[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide has a molecular weight of 432.70 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide is sourced from PubChem (CID 70357997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).