[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C18H22N2O6 — CID 8611242

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1OC
InChIInChI=1S/C18H22N2O6/c1-18(10-19,11-5-6-11)20-14(21)9-26-17(22)12-7-8-13(23-2)16(25-4)15(12)24-3/h7-8,11H,5-6,9H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyPJWCPRLJJYEILM-SFHVURJKSA-N
MW362.38 g/mol
LogP1.68
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8611242) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID8611242
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1OC
InChIInChI=1S/C18H22N2O6/c1-18(10-19,11-5-6-11)20-14(21)9-26-17(22)12-7-8-13(23-2)16(25-4)15(12)24-3/h7-8,11H,5-6,9H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKeyPJWCPRLJJYEILM-SFHVURJKSA-N
XLogP1.68
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7439534
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
2-(2-acetylphenoxy)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859288

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 8611242) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1OC.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is PJWCPRLJJYEILM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(10-19,11-5-6-11)20-14(21)9-26-17(22)12-7-8-13(23-2)16(25-4)15(12)24-3/h7-8,11H,5-6,9H2,1-4H3,(H,20,21)/t18-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 362.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8611242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).