1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate

C19H31NO4 — CID 14902530

IUPAC1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
SMILESCCOC(=O)[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)[C@H](C)CC(=O)OC
InChIInChI=1S/C19H31NO4/c1-7-24-17(22)16(12(2)10-15(21)23-6)20-14-11-13-8-9-19(14,5)18(13,3)4/h12-13,16H,7-11H2,1-6H3/b20-14+/t12-,13-,16-,19+/m1/s1
InChIKeyUVGKXSCEDWNVCP-GHCCSNCQSA-N
MW337.46 g/mol
LogP3.40
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate

1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate (PubChem CID 14902530) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
PubChem CID14902530
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
SMILESCCOC(=O)[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)[C@H](C)CC(=O)OC
InChIInChI=1S/C19H31NO4/c1-7-24-17(22)16(12(2)10-15(21)23-6)20-14-11-13-8-9-19(14,5)18(13,3)4/h12-13,16H,7-11H2,1-6H3/b20-14+/t12-,13-,16-,19+/m1/s1
InChIKeyUVGKXSCEDWNVCP-GHCCSNCQSA-N
XLogP3.40
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate (CID 14902530) is 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate is CCOC(=O)[C@H](/N=C1\C[C@H]2CC[C@]1(C)C2(C)C)[C@H](C)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The InChIKey is UVGKXSCEDWNVCP-GHCCSNCQSA-N. The full InChI is InChI=1S/C19H31NO4/c1-7-24-17(22)16(12(2)10-15(21)23-6)20-14-11-13-8-9-19(14,5)18(13,3)4/h12-13,16H,7-11H2,1-6H3/b20-14+/t12-,13-,16-,19+/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate has a molecular weight of 337.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate is sourced from PubChem (CID 14902530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).