[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C15H14ClN3O5 — CID 7851956

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H14ClN3O5/c1-15(8-17,9-2-3-9)18-13(20)7-24-14(21)11-5-4-10(16)6-12(11)19(22)23/h4-6,9H,2-3,7H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyYADUKTUHTSYVQV-HNNXBMFYSA-N
MW351.75 g/mol
LogP2.21
Rot. Bonds6

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7851956) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7851956
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H14ClN3O5/c1-15(8-17,9-2-3-9)18-13(20)7-24-14(21)11-5-4-10(16)6-12(11)19(22)23/h4-6,9H,2-3,7H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyYADUKTUHTSYVQV-HNNXBMFYSA-N
XLogP2.21
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975098
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
[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] 2,3,4-trimethoxybenzoate
CID 8611242
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589377
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589379
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644018

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7851956) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is YADUKTUHTSYVQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-15(8-17,9-2-3-9)18-13(20)7-24-14(21)11-5-4-10(16)6-12(11)19(22)23/h4-6,9H,2-3,7H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 351.75 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7851956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).