2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate

C21H21NO8 — CID 135025625

IUPAC2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)/C=C\[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-16(19(26)30-5-2)21(14,20(27)28-3)22-17(24)12-8-6-7-9-13(12)18(22)25/h6-11,14,16H,4-5H2,1-3H3/b11-10-/t14-,16+,21+/m0/s1
InChIKeyPWXOQMIPICLERJ-NXMOSCISSA-N
MW415.40 g/mol
LogP1.12
Rot. Bonds7

About 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate (PubChem CID 135025625) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate
PubChem CID135025625
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)/C=C\[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-16(19(26)30-5-2)21(14,20(27)28-3)22-17(24)12-8-6-7-9-13(12)18(22)25/h6-11,14,16H,4-5H2,1-3H3/b11-10-/t14-,16+,21+/m0/s1
InChIKeyPWXOQMIPICLERJ-NXMOSCISSA-N
XLogP1.12
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate (CID 135025625) is 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate is CCOC(=O)/C=C\[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate?
The InChIKey is PWXOQMIPICLERJ-NXMOSCISSA-N. The full InChI is InChI=1S/C21H21NO8/c1-4-29-15(23)11-10-14-16(19(26)30-5-2)21(14,20(27)28-3)22-17(24)12-8-6-7-9-13(12)18(22)25/h6-11,14,16H,4-5H2,1-3H3/b11-10-/t14-,16+,21+/m0/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 135025625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).