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

C24H33F2N3O3 — CID 162799611

IUPACmethyl 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
SMILESCOC(=O)c1cccc(CN2CC3CC(O)CN3C3(C2)CN(C2CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C24H33F2N3O3/c1-32-22(31)18-4-2-3-17(9-18)11-27-12-20-10-21(30)13-29(20)23(14-27)15-28(16-23)19-5-7-24(25,26)8-6-19/h2-4,9,19-21,30H,5-8,10-16H2,1H3
InChIKeyKOUMWNSFRSGPLF-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.36
Rot. Bonds4

About 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

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 (PubChem CID 162799611) has the molecular formula C24H33F2N3O3 and a molecular weight of 449.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162799611
Molecular FormulaC24H33F2N3O3
Molecular Weight449.54 g/mol
Exact Mass449.25
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(CN2CC3CC(O)CN3C3(C2)CN(C2CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C24H33F2N3O3/c1-32-22(31)18-4-2-3-17(9-18)11-27-12-20-10-21(30)13-29(20)23(14-27)15-28(16-23)19-5-7-24(25,26)8-6-19/h2-4,9,19-21,30H,5-8,10-16H2,1H3
InChIKeyKOUMWNSFRSGPLF-UHFFFAOYSA-N
XLogP2.36
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[[(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
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,8aS)-1'-cyclobutyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418176
1'-cyclopentyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162799350
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
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
2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(CN2CC3CC(O)CN3C3(C2)CN(C2CCC(F)(F)CC2)C3)c1.
What is the InChIKey of 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?
The InChIKey is KOUMWNSFRSGPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O3/c1-32-22(31)18-4-2-3-17(9-18)11-27-12-20-10-21(30)13-29(20)23(14-27)15-28(16-23)19-5-7-24(25,26)8-6-19/h2-4,9,19-21,30H,5-8,10-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 449.54 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162799611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).