(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H19F3N2O3S — CID 127022298

IUPAC(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H18N2OS.C2HF3O2/c17-14-13-8-15(5-10-1-2-10)6-11(13)7-16(14)12-3-4-18-9-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1
InChIKeyRTULRPMOBDKAIC-JZKFLRDJSA-N
MW376.40 g/mol
LogP2.69
Rot. Bonds3

About (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022298) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022298
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H18N2OS.C2HF3O2/c17-14-13-8-15(5-10-1-2-10)6-11(13)7-16(14)12-3-4-18-9-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1
InChIKeyRTULRPMOBDKAIC-JZKFLRDJSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022298) is (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(CC3CC3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RTULRPMOBDKAIC-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H18N2OS.C2HF3O2/c17-14-13-8-15(5-10-1-2-10)6-11(13)7-16(14)12-3-4-18-9-12;3-2(4,5)1(6)7/h3-4,9-11,13H,1-2,5-8H2;(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 376.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(cyclopropylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).