methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate

C21H20N2O4 — CID 177385052

IUPACmethyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
SMILESC#C[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H](C#C)N1[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H20N2O4/c1-5-14-17-18(20(25)22(3)19(17)24)15(6-2)23(14)16(21(26)27-4)12-13-10-8-7-9-11-13/h1-2,7-11,14-18H,12H2,3-4H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIWHBDPCODOHIHX-SFFUCWETSA-N
MW364.40 g/mol
LogP0.32
Rot. Bonds4

About methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate

methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate (PubChem CID 177385052) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
PubChem CID177385052
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
SMILESC#C[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H](C#C)N1[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H20N2O4/c1-5-14-17-18(20(25)22(3)19(17)24)15(6-2)23(14)16(21(26)27-4)12-13-10-8-7-9-11-13/h1-2,7-11,14-18H,12H2,3-4H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIWHBDPCODOHIHX-SFFUCWETSA-N
XLogP0.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate (CID 177385052) is methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate is C#C[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H](C#C)N1[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate?
The InChIKey is IWHBDPCODOHIHX-SFFUCWETSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-5-14-17-18(20(25)22(3)19(17)24)15(6-2)23(14)16(21(26)27-4)12-13-10-8-7-9-11-13/h1-2,7-11,14-18H,12H2,3-4H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate?
methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate has a molecular weight of 364.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate is sourced from PubChem (CID 177385052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).