[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate

C17H22N2O3 — CID 9201983

IUPAC[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCCCC[C@H](C)NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O3/c1-3-4-5-6-13(2)19-16(20)12-22-17(21)15-9-7-14(11-18)8-10-15/h7-10,13H,3-6,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGCNUZPHGXKDTOD-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.80
Rot. Bonds8

About [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 9201983) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID9201983
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCCCC[C@H](C)NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O3/c1-3-4-5-6-13(2)19-16(20)12-22-17(21)15-9-7-14(11-18)8-10-15/h7-10,13H,3-6,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGCNUZPHGXKDTOD-ZDUSSCGKSA-N
XLogP2.80
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
octan-2-yl 4-cyanobenzoate
CID 582576
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
pentyl 4-cyanobenzoate
CID 531615
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
2-(2-chloro-4-cyanophenoxy)-N-[(2R)-octan-2-yl]acetamide
CID 8978141
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018188
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 9201983) is [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate is CCCCC[C@H](C)NC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is GCNUZPHGXKDTOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-4-5-6-13(2)19-16(20)12-22-17(21)15-9-7-14(11-18)8-10-15/h7-10,13H,3-6,12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 302.37 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).