trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

C20H22F3NO6 — CID 13188348

IUPACtrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)[C@@H]1/C=C\C(=O)OCC(F)(F)F
InChIInChI=1S/C20H22F3NO6/c1-19(2)13(7-8-14(25)29-9-20(21,22)23)15(19)18(28)30-10-24-16(26)11-5-3-4-6-12(11)17(24)27/h7-8,13,15H,3-6,9-10H2,1-2H3/b8-7-/t13-,15-/m0/s1
InChIKeyRKJITQAJHCNHLF-NPLBLWOUSA-N
MW429.39 g/mol
LogP2.66
Rot. Bonds6

About trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 13188348) has the molecular formula C20H22F3NO6 and a molecular weight of 429.39 g/mol. Its IUPAC name is trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID13188348
Molecular FormulaC20H22F3NO6
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Nametrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)[C@@H]1/C=C\C(=O)OCC(F)(F)F
InChIInChI=1S/C20H22F3NO6/c1-19(2)13(7-8-14(25)29-9-20(21,22)23)15(19)18(28)30-10-24-16(26)11-5-3-4-6-12(11)17(24)27/h7-8,13,15H,3-6,9-10H2,1-2H3/b8-7-/t13-,15-/m0/s1
InChIKeyRKJITQAJHCNHLF-NPLBLWOUSA-N
XLogP2.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (CID 13188348) is trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)[C@@H]1/C=C\C(=O)OCC(F)(F)F.
What is the InChIKey of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is RKJITQAJHCNHLF-NPLBLWOUSA-N. The full InChI is InChI=1S/C20H22F3NO6/c1-19(2)13(7-8-14(25)29-9-20(21,22)23)15(19)18(28)30-10-24-16(26)11-5-3-4-6-12(11)17(24)27/h7-8,13,15H,3-6,9-10H2,1-2H3/b8-7-/t13-,15-/m0/s1.
What are the key properties of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 13188348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).