2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate

C16H21NO5 — CID 169317814

IUPAC2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate
SMILESC=CC1CC(C=C)[C@@H]2C(=O)N(CC(=O)OCCOC)C(=O)[C@H]12
InChIInChI=1S/C16H21NO5/c1-4-10-8-11(5-2)14-13(10)15(19)17(16(14)20)9-12(18)22-7-6-21-3/h4-5,10-11,13-14H,1-2,6-9H2,3H3/t10?,11?,13-,14+
InChIKeyYTXCSJAHDJRYCA-QCBYLEPLSA-N
MW307.35 g/mol
LogP0.79
Rot. Bonds7

About 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate

2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate (PubChem CID 169317814) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate
PubChem CID169317814
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate
SMILESC=CC1CC(C=C)[C@@H]2C(=O)N(CC(=O)OCCOC)C(=O)[C@H]12
InChIInChI=1S/C16H21NO5/c1-4-10-8-11(5-2)14-13(10)15(19)17(16(14)20)9-12(18)22-7-6-21-3/h4-5,10-11,13-14H,1-2,6-9H2,3H3/t10?,11?,13-,14+
InChIKeyYTXCSJAHDJRYCA-QCBYLEPLSA-N
XLogP0.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate (CID 169317814) is 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate is C=CC1CC(C=C)[C@@H]2C(=O)N(CC(=O)OCCOC)C(=O)[C@H]12.
What is the InChIKey of 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate?
The InChIKey is YTXCSJAHDJRYCA-QCBYLEPLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-10-8-11(5-2)14-13(10)15(19)17(16(14)20)9-12(18)22-7-6-21-3/h4-5,10-11,13-14H,1-2,6-9H2,3H3/t10?,11?,13-,14+.
What are the key properties of 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate?
2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate has a molecular weight of 307.35 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(3aR,6aS)-4,6-bis(ethenyl)-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl]acetate is sourced from PubChem (CID 169317814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).