[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate

C17H20N2O4 — CID 100763613

IUPAC[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
SMILESCCO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1
InChIInChI=1S/C17H20N2O4/c1-4-22-17(3,13-5-6-13)16(21)19-15-8-7-14(23-11(2)20)9-12(15)10-18/h7-9,13H,4-6H2,1-3H3,(H,19,21)/t17-/m1/s1
InChIKeyMOSHTUHVBJPMAB-QGZVFWFLSA-N
MW316.36 g/mol
LogP2.63
Rot. Bonds6

About [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate

[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate (PubChem CID 100763613) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
PubChem CID100763613
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate
SMILESCCO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1
InChIInChI=1S/C17H20N2O4/c1-4-22-17(3,13-5-6-13)16(21)19-15-8-7-14(23-11(2)20)9-12(15)10-18/h7-9,13H,4-6H2,1-3H3,(H,19,21)/t17-/m1/s1
InChIKeyMOSHTUHVBJPMAB-QGZVFWFLSA-N
XLogP2.63
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.63
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

[3-cyano-4-[(2-cyclopropyl-2-propoxypropanoyl)amino]phenyl] acetate
CID 133205500
(2R)-N-(2-cyano-4-propan-2-yloxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 100763555
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-ethoxypropanamide
CID 100763601
N-(2-cyano-4-ethoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205494
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 133229957
N-(2-cyano-4-ethoxyphenyl)-2-ethoxy-2-methylbutanamide
CID 133229996
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800
N-(3-cyano-4-ethoxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 133203996
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
[2-cyano-4-[[(2R)-2-cyclopropyl-2-propoxypropanoyl]amino]phenyl] acetate
CID 100769018

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate (CID 100763613) is [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate is CCO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1.
What is the InChIKey of [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate?
The InChIKey is MOSHTUHVBJPMAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-22-17(3,13-5-6-13)16(21)19-15-8-7-14(23-11(2)20)9-12(15)10-18/h7-9,13H,4-6H2,1-3H3,(H,19,21)/t17-/m1/s1.
What are the key properties of [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate?
[3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate has a molecular weight of 316.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]phenyl] acetate is sourced from PubChem (CID 100763613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).