trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate

C19H18N2O5 — CID 54047419

IUPACtrans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate
SMILESC#CCON=C[C@H]1[C@@H](C(=O)OCN2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C19H18N2O5/c1-4-9-26-20-10-14-15(19(14,2)3)18(24)25-11-21-16(22)12-7-5-6-8-13(12)17(21)23/h1,5-8,10,14-15H,9,11H2,2-3H3/t14-,15-/m0/s1
InChIKeyLQNMXZPJRIEPCR-GJZGRUSLSA-N
MW354.36 g/mol
LogP1.69
Rot. Bonds6

About trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate

trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate (PubChem CID 54047419) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate
PubChem CID54047419
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Nametrans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate
SMILESC#CCON=C[C@H]1[C@@H](C(=O)OCN2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C19H18N2O5/c1-4-9-26-20-10-14-15(19(14,2)3)18(24)25-11-21-16(22)12-7-5-6-8-13(12)17(21)23/h1,5-8,10,14-15H,9,11H2,2-3H3/t14-,15-/m0/s1
InChIKeyLQNMXZPJRIEPCR-GJZGRUSLSA-N
XLogP1.69
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate (CID 54047419) is trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate is C#CCON=C[C@H]1[C@@H](C(=O)OCN2C(=O)c3ccccc3C2=O)C1(C)C.
What is the InChIKey of trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate?
The InChIKey is LQNMXZPJRIEPCR-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-4-9-26-20-10-14-15(19(14,2)3)18(24)25-11-21-16(22)12-7-5-6-8-13(12)17(21)23/h1,5-8,10,14-15H,9,11H2,2-3H3/t14-,15-/m0/s1.
What are the key properties of trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate?
trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54047419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).