(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H21F3N2O3 — CID 72905426

IUPAC(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21F3N2O3/c20-14-4-11(5-15(21)16(14)22)6-23-7-13-8-24(17(25)12-2-1-3-12)10-19(13,9-23)18(26)27/h4-5,12-13H,1-3,6-10H2,(H,26,27)/t13-,19-/m0/s1
InChIKeyPNBMMEDHSOEBHY-DJJJIMSYSA-N
MW382.38 g/mol
LogP2.25
Rot. Bonds4

About (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72905426) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72905426
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H21F3N2O3/c20-14-4-11(5-15(21)16(14)22)6-23-7-13-8-24(17(25)12-2-1-3-12)10-19(13,9-23)18(26)27/h4-5,12-13H,1-3,6-10H2,(H,26,27)/t13-,19-/m0/s1
InChIKeyPNBMMEDHSOEBHY-DJJJIMSYSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72905426) is (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCC1)N1C[C@@H]2CN(Cc3cc(F)c(F)c(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PNBMMEDHSOEBHY-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c20-14-4-11(5-15(21)16(14)22)6-23-7-13-8-24(17(25)12-2-1-3-12)10-19(13,9-23)18(26)27/h4-5,12-13H,1-3,6-10H2,(H,26,27)/t13-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 382.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3,4,5-trifluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72905426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).