(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H21FN2O2S — CID 133134893

IUPAC(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(Cc3cccc(F)c3)C[C@@H]1CN(Cc1cccs1)C2
InChIInChI=1S/C19H21FN2O2S/c20-16-4-1-3-14(7-16)8-21-9-15-10-22(11-17-5-2-6-25-17)13-19(15,12-21)18(23)24/h1-7,15H,8-13H2,(H,23,24)/t15-,19-/m1/s1
InChIKeyUDFWGMCJHQIZPR-DNVCBOLYSA-N
MW360.45 g/mol
LogP2.91
Rot. Bonds5

About (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133134893) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133134893
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(Cc3cccc(F)c3)C[C@@H]1CN(Cc1cccs1)C2
InChIInChI=1S/C19H21FN2O2S/c20-16-4-1-3-14(7-16)8-21-9-15-10-22(11-17-5-2-6-25-17)13-19(15,12-21)18(23)24/h1-7,15H,8-13H2,(H,23,24)/t15-,19-/m1/s1
InChIKeyUDFWGMCJHQIZPR-DNVCBOLYSA-N
XLogP2.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133134893) is (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CN(Cc3cccc(F)c3)C[C@@H]1CN(Cc1cccs1)C2.
What is the InChIKey of (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UDFWGMCJHQIZPR-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c20-16-4-1-3-14(7-16)8-21-9-15-10-22(11-17-5-2-6-25-17)13-19(15,12-21)18(23)24/h1-7,15H,8-13H2,(H,23,24)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(3-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133134893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).