methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate

C16H18N2O5 — CID 70668096

IUPACmethyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@](C)(COc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C16H18N2O5/c1-4-9-22-15(20)18-16(2,14(19)21-3)11-23-13-7-5-12(10-17)6-8-13/h4-8H,1,9,11H2,2-3H3,(H,18,20)/t16-/m0/s1
InChIKeyKTWKQGKJKCWUMX-INIZCTEOSA-N
MW318.33 g/mol
LogP1.78
Rot. Bonds7

About methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate

methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 70668096) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID70668096
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@](C)(COc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C16H18N2O5/c1-4-9-22-15(20)18-16(2,14(19)21-3)11-23-13-7-5-12(10-17)6-8-13/h4-8H,1,9,11H2,2-3H3,(H,18,20)/t16-/m0/s1
InChIKeyKTWKQGKJKCWUMX-INIZCTEOSA-N
XLogP1.78
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
CID 90936445
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118862961
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
CID 121248303
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966668
methyl 2-[2-(4-cyanophenoxy)propanoylamino]-2-methylpropanoate
CID 43074352
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)propanoate
CID 107709939
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate (CID 70668096) is methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@](C)(COc1ccc(C#N)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is KTWKQGKJKCWUMX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-9-22-15(20)18-16(2,14(19)21-3)11-23-13-7-5-12(10-17)6-8-13/h4-8H,1,9,11H2,2-3H3,(H,18,20)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 318.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 70668096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).