benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate

C23H25NO3 — CID 70692143

IUPACbenzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESO=C1CCCC2CCC(Cc3ccccc3)(C(=O)OCc3ccccc3)N12
InChIInChI=1S/C23H25NO3/c25-21-13-7-12-20-14-15-23(24(20)21,16-18-8-3-1-4-9-18)22(26)27-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
InChIKeyDHYDOGGNCHCNJT-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.89
Rot. Bonds5

About benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate

benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 70692143) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID70692143
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namebenzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESO=C1CCCC2CCC(Cc3ccccc3)(C(=O)OCc3ccccc3)N12
InChIInChI=1S/C23H25NO3/c25-21-13-7-12-20-14-15-23(24(20)21,16-18-8-3-1-4-9-18)22(26)27-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
InChIKeyDHYDOGGNCHCNJT-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(4-chlorobenzyl)pyrrolidine-2-carboxylate
CID 46884647
Benzyl 1-acetyl-2-(4-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884671
Benzyl 1-acetyl-2-(3-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884672
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700

Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate (CID 70692143) is benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate is O=C1CCCC2CCC(Cc3ccccc3)(C(=O)OCc3ccccc3)N12.
What is the InChIKey of benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is DHYDOGGNCHCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c25-21-13-7-12-20-14-15-23(24(20)21,16-18-8-3-1-4-9-18)22(26)27-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2.
What are the key properties of benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate?
benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 70692143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).