(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

C18H23FN2O4 — CID 72929990

IUPAC(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
SMILESCOCC(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H23FN2O4/c1-12-5-15(19)4-3-13(12)6-20-7-14-8-21(16(22)9-25-2)11-18(14,10-20)17(23)24/h3-5,14H,6-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyWQDSVCKVPTVDCA-KSSFIOAISA-N
MW350.39 g/mol
LogP1.13
Rot. Bonds5

About (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

(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 (PubChem CID 72929990) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72929990
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name(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
SMILESCOCC(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H23FN2O4/c1-12-5-15(19)4-3-13(12)6-20-7-14-8-21(16(22)9-25-2)11-18(14,10-20)17(23)24/h3-5,14H,6-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyWQDSVCKVPTVDCA-KSSFIOAISA-N
XLogP1.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aR,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72840768
(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
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
(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74239168
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
[4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779732
[1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863231
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is WQDSVCKVPTVDCA-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-12-5-15(19)4-3-13(12)6-20-7-14-8-21(16(22)9-25-2)11-18(14,10-20)17(23)24/h3-5,14H,6-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.39 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72929990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).