methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate

C24H35N3O3 — CID 125418758

IUPACmethyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C2CCCCC2)C3)c1
InChIInChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3/t21-,22+/m0/s1
InChIKeyYSCFOHQGJNZUKQ-FCHUYYIVSA-N
MW413.56 g/mol
LogP2.11
Rot. Bonds4

About methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate

methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate (PubChem CID 125418758) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
PubChem CID125418758
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Namemethyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C2CCCCC2)C3)c1
InChIInChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3/t21-,22+/m0/s1
InChIKeyYSCFOHQGJNZUKQ-FCHUYYIVSA-N
XLogP2.11
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate (CID 125418758) is methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate is COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C2CCCCC2)C3)c1.
What is the InChIKey of methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The InChIKey is YSCFOHQGJNZUKQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate has a molecular weight of 413.56 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate is sourced from PubChem (CID 125418758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).