ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C29H27F3N2O4 — CID 135072432

IUPACethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(C(F)(F)F)cc2)N1CC#CC
InChIInChI=1S/C29H27F3N2O4/c1-4-7-18-33-24(19-13-15-20(16-14-19)29(30,31)32)22-23(28(33,17-5-2)27(37)38-6-3)26(36)34(25(22)35)21-11-9-8-10-12-21/h5,8-16,22-24H,2,6,17-18H2,1,3H3/t22-,23-,24-,28-/m1/s1
InChIKeyYSKRJLMPEVYIRC-CBUXHAPBSA-N
MW524.54 g/mol
LogP4.77
Rot. Bonds7

About ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 135072432) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID135072432
Molecular FormulaC29H27F3N2O4
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC Nameethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(C(F)(F)F)cc2)N1CC#CC
InChIInChI=1S/C29H27F3N2O4/c1-4-7-18-33-24(19-13-15-20(16-14-19)29(30,31)32)22-23(28(33,17-5-2)27(37)38-6-3)26(36)34(25(22)35)21-11-9-8-10-12-21/h5,8-16,22-24H,2,6,17-18H2,1,3H3/t22-,23-,24-,28-/m1/s1
InChIKeyYSKRJLMPEVYIRC-CBUXHAPBSA-N
XLogP4.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 135072432) is ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is C=CC[C@]1(C(=O)OCC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(C(F)(F)F)cc2)N1CC#CC.
What is the InChIKey of ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YSKRJLMPEVYIRC-CBUXHAPBSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-4-7-18-33-24(19-13-15-20(16-14-19)29(30,31)32)22-23(28(33,17-5-2)27(37)38-6-3)26(36)34(25(22)35)21-11-9-8-10-12-21/h5,8-16,22-24H,2,6,17-18H2,1,3H3/t22-,23-,24-,28-/m1/s1.
What are the key properties of ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aS,6aR)-2-but-2-ynyl-4,6-dioxo-5-phenyl-3-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 135072432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).