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

C21H31N3O4 — CID 125418507

IUPACmethyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC3(CN(CCCO)C[C@@H]4C[C@@H](O)CN43)C2)c1
InChIInChI=1S/C21H31N3O4/c1-28-20(27)17-5-2-4-16(8-17)10-23-14-21(15-23)13-22(6-3-7-25)11-18-9-19(26)12-24(18)21/h2,4-5,8,18-19,25-26H,3,6-7,9-15H2,1H3/t18-,19+/m0/s1
InChIKeyUXQANVYUJVTTBT-RBUKOAKNSA-N
MW389.50 g/mol
LogP0.16
Rot. Bonds6

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

methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate (PubChem CID 125418507) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate
PubChem CID125418507
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC3(CN(CCCO)C[C@@H]4C[C@@H](O)CN43)C2)c1
InChIInChI=1S/C21H31N3O4/c1-28-20(27)17-5-2-4-16(8-17)10-23-14-21(15-23)13-22(6-3-7-25)11-18-9-19(26)12-24(18)21/h2,4-5,8,18-19,25-26H,3,6-7,9-15H2,1H3/t18-,19+/m0/s1
InChIKeyUXQANVYUJVTTBT-RBUKOAKNSA-N
XLogP0.16
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
methyl 3-[[1'-(4,4-difluorocyclohexyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
CID 162799611
methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
CID 162800068
3-[[(7R,8aR)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoic acid
CID 125417135
methyl 3-[1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-carbonyl]benzoate
CID 162905894
methyl 3-[1'-(1,3-benzodioxol-5-ylmethyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-carbonyl]benzoate
CID 163009071
(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125417868
3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 155979002
(7R,8aS)-2-benzyl-1'-[(2-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418448
(7R,8aR)-1',2-bis(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418789
methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 136589010
[1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162839422

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate (CID 125418507) is methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC3(CN(CCCO)C[C@@H]4C[C@@H](O)CN43)C2)c1.
What is the InChIKey of methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate?
The InChIKey is UXQANVYUJVTTBT-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-28-20(27)17-5-2-4-16(8-17)10-23-14-21(15-23)13-22(6-3-7-25)11-18-9-19(26)12-24(18)21/h2,4-5,8,18-19,25-26H,3,6-7,9-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate?
methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 125418507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).