methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C22H25NO2 — CID 134962694

IUPACmethyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](c3ccccc3)N1[C@@H](C)C[C@@H]2c1ccccc1
InChIInChI=1S/C22H25NO2/c1-16-15-19(17-9-5-3-6-10-17)22(21(24)25-2)14-13-20(23(16)22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-,22-/m0/s1
InChIKeyXIPRSEDSAMJEDP-SZFLOTBDSA-N
MW335.45 g/mol
LogP4.31
Rot. Bonds3

About methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 134962694) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID134962694
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](c3ccccc3)N1[C@@H](C)C[C@@H]2c1ccccc1
InChIInChI=1S/C22H25NO2/c1-16-15-19(17-9-5-3-6-10-17)22(21(24)25-2)14-13-20(23(16)22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-,22-/m0/s1
InChIKeyXIPRSEDSAMJEDP-SZFLOTBDSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 134962694) is methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)[C@@]12CC[C@@H](c3ccccc3)N1[C@@H](C)C[C@@H]2c1ccccc1.
What is the InChIKey of methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is XIPRSEDSAMJEDP-SZFLOTBDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16-15-19(17-9-5-3-6-10-17)22(21(24)25-2)14-13-20(23(16)22)18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-,22-/m0/s1.
What are the key properties of methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 134962694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).