[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate

C17H22N2O4 — CID 100764380

IUPAC[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate
SMILESCCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1
InChIInChI=1S/C17H22N2O4/c1-5-9-22-17(4,6-2)16(21)19-14-7-8-15(23-12(3)20)13(10-14)11-18/h7-8,10H,5-6,9H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeySJEQCMZFXNSCKX-QGZVFWFLSA-N
MW318.37 g/mol
LogP3.02
Rot. Bonds7

About [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate

[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate (PubChem CID 100764380) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate
PubChem CID100764380
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate
SMILESCCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1
InChIInChI=1S/C17H22N2O4/c1-5-9-22-17(4,6-2)16(21)19-14-7-8-15(23-12(3)20)13(10-14)11-18/h7-8,10H,5-6,9H2,1-4H3,(H,19,21)/t17-/m1/s1
InChIKeySJEQCMZFXNSCKX-QGZVFWFLSA-N
XLogP3.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
CID 100766105
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
[2-cyano-4-[[(2R)-2-cyclopropyl-2-propoxypropanoyl]amino]phenyl] acetate
CID 100769018
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxypentanamide
CID 133204118
(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764723
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760136
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
N-(3-cyano-4-methoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205487

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate (CID 100764380) is [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate is CCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1.
What is the InChIKey of [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate?
The InChIKey is SJEQCMZFXNSCKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-9-22-17(4,6-2)16(21)19-14-7-8-15(23-12(3)20)13(10-14)11-18/h7-8,10H,5-6,9H2,1-4H3,(H,19,21)/t17-/m1/s1.
What are the key properties of [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate?
[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate has a molecular weight of 318.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100764380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).