ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate

C19H21NO6 — CID 139604112

IUPACethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate
SMILESCCOC(=O)[C@@H](OC(=O)C(C#N)=Cc1ccc(OC(C)=O)cc1)C(C)C
InChIInChI=1S/C19H21NO6/c1-5-24-19(23)17(12(2)3)26-18(22)15(11-20)10-14-6-8-16(9-7-14)25-13(4)21/h6-10,12,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyAZRKCCAYBDPLHF-KRWDZBQOSA-N
MW359.38 g/mol
LogP2.65
Rot. Bonds7

About ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate

ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate (PubChem CID 139604112) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate
PubChem CID139604112
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate
SMILESCCOC(=O)[C@@H](OC(=O)C(C#N)=Cc1ccc(OC(C)=O)cc1)C(C)C
InChIInChI=1S/C19H21NO6/c1-5-24-19(23)17(12(2)3)26-18(22)15(11-20)10-14-6-8-16(9-7-14)25-13(4)21/h6-10,12,17H,5H2,1-4H3/t17-/m0/s1
InChIKeyAZRKCCAYBDPLHF-KRWDZBQOSA-N
XLogP2.65
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate (CID 139604112) is ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate is CCOC(=O)[C@@H](OC(=O)C(C#N)=Cc1ccc(OC(C)=O)cc1)C(C)C.
What is the InChIKey of ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate?
The InChIKey is AZRKCCAYBDPLHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-24-19(23)17(12(2)3)26-18(22)15(11-20)10-14-6-8-16(9-7-14)25-13(4)21/h6-10,12,17H,5H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate?
ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate has a molecular weight of 359.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-acetyloxyphenyl)-2-cyanoprop-2-enoyl]oxy-3-methylbutanoate is sourced from PubChem (CID 139604112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).