methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C23H25FN2O4 — CID 155494822

IUPACmethyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(Cc3cccc(OC)c3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C23H25FN2O4/c1-29-19-10-6-9-16(21(19)24)12-25-13-17-11-18(23(28)30-2)22(26(17)20(27)14-25)15-7-4-3-5-8-15/h3-10,17-18,22H,11-14H2,1-2H3/t17-,18-,22-/m0/s1
InChIKeyRQRLOEFKRYSZLZ-SPEDKVCISA-N
MW412.46 g/mol
LogP2.78
Rot. Bonds5

About methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155494822) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155494822
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namemethyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(Cc3cccc(OC)c3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C23H25FN2O4/c1-29-19-10-6-9-16(21(19)24)12-25-13-17-11-18(23(28)30-2)22(26(17)20(27)14-25)15-7-4-3-5-8-15/h3-10,17-18,22H,11-14H2,1-2H3/t17-,18-,22-/m0/s1
InChIKeyRQRLOEFKRYSZLZ-SPEDKVCISA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(3-fluoro-4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10119177
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 11027946
1-Cyclohexyl-4-(4-fluorobenzyl)-3-(3-methoxyphenyl)piperazine-2,5-dione
CID 4282171
(2R,3R,4S)-4-(3,4-Difluoro-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10575356
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(3,4-difluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10649122
(2R,3R,4S)-4-(3,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10672060
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(4-fluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10743478
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(3-fluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10767210
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-2,4-bis-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10767586
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-(2-oxo-2-piperidin-1-yl-ethyl)-pyrrolidine-3-carboxylic acid
CID 10790376
(2R,3R,4S)-2,4-Bis-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10813007

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155494822) is methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@H]1C[C@H]2CN(Cc3cccc(OC)c3F)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is RQRLOEFKRYSZLZ-SPEDKVCISA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-29-19-10-6-9-16(21(19)24)12-25-13-17-11-18(23(28)30-2)22(26(17)20(27)14-25)15-7-4-3-5-8-15/h3-10,17-18,22H,11-14H2,1-2H3/t17-,18-,22-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-[(2-fluoro-3-methoxyphenyl)methyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155494822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).