[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate

C22H21ClN2O4 — CID 7439534

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C22H21ClN2O4/c1-22(14-24,16-8-9-16)25-20(26)13-29-21(27)18-4-2-3-5-19(18)28-12-15-6-10-17(23)11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyCHIQUVQNBOORHR-QFIPXVFZSA-N
MW412.87 g/mol
LogP3.88
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 7439534) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
PubChem CID7439534
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C22H21ClN2O4/c1-22(14-24,16-8-9-16)25-20(26)13-29-21(27)18-4-2-3-5-19(18)28-12-15-6-10-17(23)11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyCHIQUVQNBOORHR-QFIPXVFZSA-N
XLogP3.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2100040
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-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[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] 2,3,4-trimethoxybenzoate
CID 8611242
[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] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 9108875
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2454005
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589377

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate (CID 7439534) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate is C[C@@](C#N)(NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is CHIQUVQNBOORHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-22(14-24,16-8-9-16)25-20(26)13-29-21(27)18-4-2-3-5-19(18)28-12-15-6-10-17(23)11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,25,26)/t22-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 412.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 7439534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).