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

C18H24FN3O4 — CID 133138034

IUPAC(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(F)c(CN2C[C@@H]3CN(C(=O)N(C)C)C[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C18H24FN3O4/c1-20(2)17(25)22-9-13-8-21(10-18(13,11-22)16(23)24)7-12-6-14(26-3)4-5-15(12)19/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIEOXKANWQBNJJN-FZKQIMNGSA-N
MW365.41 g/mol
LogP1.33
Rot. Bonds4

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

(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133138034) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133138034
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(F)c(CN2C[C@@H]3CN(C(=O)N(C)C)C[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C18H24FN3O4/c1-20(2)17(25)22-9-13-8-21(10-18(13,11-22)16(23)24)7-12-6-14(26-3)4-5-15(12)19/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIEOXKANWQBNJJN-FZKQIMNGSA-N
XLogP1.33
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(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
(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,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aR,6aR)-2-[(3-chloro-5-fluorophenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132108
(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
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74237791
(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56866016
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1ccc(F)c(CN2C[C@@H]3CN(C(=O)N(C)C)C[C@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IEOXKANWQBNJJN-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-20(2)17(25)22-9-13-8-21(10-18(13,11-22)16(23)24)7-12-6-14(26-3)4-5-15(12)19/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133138034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).