methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C33H29NO6 — CID 171511983

IUPACmethyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3cccc(COC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c3)ccc21
InChIInChI=1S/C33H29NO6/c1-21(24-11-7-13-26(19-24)30(35)23-9-4-3-5-10-23)32(37)40-20-22-8-6-12-25(18-22)31(36)29-15-14-28-27(33(38)39-2)16-17-34(28)29/h3-15,18-19,21,27H,16-17,20H2,1-2H3
InChIKeyUDNGJFRMLJWMBN-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.46
Rot. Bonds9

About methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 171511983) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID171511983
Molecular FormulaC33H29NO6
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Namemethyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3cccc(COC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c3)ccc21
InChIInChI=1S/C33H29NO6/c1-21(24-11-7-13-26(19-24)30(35)23-9-4-3-5-10-23)32(37)40-20-22-8-6-12-25(18-22)31(36)29-15-14-28-27(33(38)39-2)16-17-34(28)29/h3-15,18-19,21,27H,16-17,20H2,1-2H3
InChIKeyUDNGJFRMLJWMBN-UHFFFAOYSA-N
XLogP5.46
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 171511983) is methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c(C(=O)c3cccc(COC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c3)ccc21.
What is the InChIKey of methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is UDNGJFRMLJWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c1-21(24-11-7-13-26(19-24)30(35)23-9-4-3-5-10-23)32(37)40-20-22-8-6-12-25(18-22)31(36)29-15-14-28-27(33(38)39-2)16-17-34(28)29/h3-15,18-19,21,27H,16-17,20H2,1-2H3.
What are the key properties of methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 171511983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).