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

C₂₂H₂₁ClN₂O₄ — CID 7439534

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 CID: 7439534
• Molecular Formula: C₂₂H₂₁ClN₂O₄
• Molecular Weight: 412.87 g/mol
• Exact Mass: 412.12
• IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
• SMILES: C[C@@](C#N)(NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CC1
• InChI: 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
• InChIKey: CHIQUVQNBOORHR-QFIPXVFZSA-N
• XLogP: 3.88
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.87
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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).

Sources

• PubChem CID 7439534 — identifiers, structure, computed properties (public domain)

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