[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate

C16H18N2O4 — CID 7811616

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C16H18N2O4/c1-16(10-17,11-7-8-11)18-14(19)9-22-15(20)12-5-3-4-6-13(12)21-2/h3-6,11H,7-9H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyPUURPXMCOIKRJW-MRXNPFEDSA-N
MW302.33 g/mol
LogP1.66
Rot. Bonds6

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7811616) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
PubChem CID7811616
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C16H18N2O4/c1-16(10-17,11-7-8-11)18-14(19)9-22-15(20)12-5-3-4-6-13(12)21-2/h3-6,11H,7-9H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyPUURPXMCOIKRJW-MRXNPFEDSA-N
XLogP1.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7439534
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
2-(2-acetylphenoxy)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859288
2-(2-acetylphenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859290
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 9139731
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate (CID 7811616) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)N[C@](C)(C#N)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is PUURPXMCOIKRJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(10-17,11-7-8-11)18-14(19)9-22-15(20)12-5-3-4-6-13(12)21-2/h3-6,11H,7-9H2,1-2H3,(H,18,19)/t16-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 302.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 7811616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).