2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C23H26N2O5 — CID 171915519

IUPAC2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCOc1ccc([C@H]2[C@H]3CN(CC(=O)O)C[C@H]3CN2C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C23H26N2O5/c1-29-18-8-6-15(7-9-18)22-20-13-24(14-21(26)27)11-17(20)12-25(22)23(28)16-4-3-5-19(10-16)30-2/h3-10,17,20,22H,11-14H2,1-2H3,(H,26,27)/t17-,20-,22-/m0/s1
InChIKeyLFHQZBFWMFGMIF-XJABCFGWSA-N
MW410.47 g/mol
LogP2.53
Rot. Bonds6

About 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 171915519) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID171915519
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCOc1ccc([C@H]2[C@H]3CN(CC(=O)O)C[C@H]3CN2C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C23H26N2O5/c1-29-18-8-6-15(7-9-18)22-20-13-24(14-21(26)27)11-17(20)12-25(22)23(28)16-4-3-5-19(10-16)30-2/h3-10,17,20,22H,11-14H2,1-2H3,(H,26,27)/t17-,20-,22-/m0/s1
InChIKeyLFHQZBFWMFGMIF-XJABCFGWSA-N
XLogP2.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
CID 172897446
[(3aR,4S,6aS)-4-phenyl-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 170506637
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171914485
3-(3-methoxybenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3284316
2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
CID 110096890
(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxyphenyl)methanone
CID 66210256
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398
2-[3-(3-methyl-2-phenylazetidine-1-carbonyl)phenoxy]acetic acid
CID 119187127

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 171915519) is 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is COc1ccc([C@H]2[C@H]3CN(CC(=O)O)C[C@H]3CN2C(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is LFHQZBFWMFGMIF-XJABCFGWSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-18-8-6-15(7-9-18)22-20-13-24(14-21(26)27)11-17(20)12-25(22)23(28)16-4-3-5-19(10-16)30-2/h3-10,17,20,22H,11-14H2,1-2H3,(H,26,27)/t17-,20-,22-/m0/s1.
What are the key properties of 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 171915519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).