[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C17H23N3O3 — CID 2651140

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C17H23N3O3/c1-12(2)17(3,11-18)19-15(21)10-23-16(22)13-7-6-8-14(9-13)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m0/s1
InChIKeyWYFQSBBYFSFSHZ-KRWDZBQOSA-N
MW317.39 g/mol
LogP1.96
Rot. Bonds6

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2651140) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2651140
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C17H23N3O3/c1-12(2)17(3,11-18)19-15(21)10-23-16(22)13-7-6-8-14(9-13)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m0/s1
InChIKeyWYFQSBBYFSFSHZ-KRWDZBQOSA-N
XLogP1.96
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960646
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2651285
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2650971
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981420
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624842
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2650922
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725948
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552422

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2651140) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is WYFQSBBYFSFSHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)17(3,11-18)19-15(21)10-23-16(22)13-7-6-8-14(9-13)20(4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 317.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).