(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H24F2N2O4 — CID 133116034

IUPAC(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(Cc3ccc(F)c(OC)c3F)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H24F2N2O4/c1-25-6-5-21-8-13-9-22(11-18(13,10-21)17(23)24)7-12-3-4-14(19)16(26-2)15(12)20/h3-4,13H,5-11H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
InChIKeyYEEVPQBSOLBTQC-UGSOOPFHSA-N
MW370.40 g/mol
LogP1.44
Rot. Bonds7

About (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133116034) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133116034
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(Cc3ccc(F)c(OC)c3F)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H24F2N2O4/c1-25-6-5-21-8-13-9-22(11-18(13,10-21)17(23)24)7-12-3-4-14(19)16(26-2)15(12)20/h3-4,13H,5-11H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
InChIKeyYEEVPQBSOLBTQC-UGSOOPFHSA-N
XLogP1.44
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156605855
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116768
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72931217
(3aS,6aS)-2-(2-methoxyethyl)-5-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894643
(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138034
(3aS,6aS)-2-[(4-fluoro-2-methylphenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72929990
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
3-[1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanoic acid
CID 74244025
(3aS,6aS)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133114381
1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
CID 77090012
(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133116034) is (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@H]2CN(Cc3ccc(F)c(OC)c3F)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YEEVPQBSOLBTQC-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-25-6-5-21-8-13-9-22(11-18(13,10-21)17(23)24)7-12-3-4-14(19)16(26-2)15(12)20/h3-4,13H,5-11H2,1-2H3,(H,23,24)/t13-,18-/m0/s1.
What are the key properties of (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).