(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C21H27FN2O3 — CID 72907276

IUPAC(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H27FN2O3/c22-18-7-3-4-15(10-18)8-9-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)16-5-1-2-6-16/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2,(H,26,27)/t17-,21-/m0/s1
InChIKeyYXHYHERUYYDORK-UWJYYQICSA-N
MW374.46 g/mol
LogP2.40
Rot. Bonds5

About (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72907276) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72907276
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H27FN2O3/c22-18-7-3-4-15(10-18)8-9-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)16-5-1-2-6-16/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2,(H,26,27)/t17-,21-/m0/s1
InChIKeyYXHYHERUYYDORK-UWJYYQICSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72907276) is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCCC1)N1C[C@@H]2CN(CCc3cccc(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YXHYHERUYYDORK-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27FN2O3/c22-18-7-3-4-15(10-18)8-9-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)16-5-1-2-6-16/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2,(H,26,27)/t17-,21-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[2-(3-fluorophenyl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72907276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).