2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C25H23NO3 — CID 70506798

IUPAC2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-2-18-8-10-20(11-9-18)24(27)23-13-12-22-21(14-16-26(22)23)25(28)29-17-15-19-6-4-3-5-7-19/h2-13,21H,1,14-17H2
InChIKeyRRJAJGOFOUOCNK-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.64
Rot. Bonds7

About 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 70506798) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID70506798
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-2-18-8-10-20(11-9-18)24(27)23-13-12-22-21(14-16-26(22)23)25(28)29-17-15-19-6-4-3-5-7-19/h2-13,21H,1,14-17H2
InChIKeyRRJAJGOFOUOCNK-UHFFFAOYSA-N
XLogP4.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 10453594
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
4-(dihydroxyamino)oxybutyl 5-(1-phenylethenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 89017477
5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 59810192
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 70506798) is 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C=Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is RRJAJGOFOUOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-2-18-8-10-20(11-9-18)24(27)23-13-12-22-21(14-16-26(22)23)25(28)29-17-15-19-6-4-3-5-7-19/h2-13,21H,1,14-17H2.
What are the key properties of 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70506798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).