methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate

C17H16N2O3 — CID 99793572

IUPACmethyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(O[C@H](C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O3/c1-12(14-5-3-4-13(10-14)11-18)22-16-8-6-15(7-9-16)19-17(20)21-2/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyZPWHVYJARLICSS-GFCCVEGCSA-N
MW296.33 g/mol
LogP3.88
Rot. Bonds4

About methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate

methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate (PubChem CID 99793572) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate
PubChem CID99793572
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(O[C@H](C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O3/c1-12(14-5-3-4-13(10-14)11-18)22-16-8-6-15(7-9-16)19-17(20)21-2/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyZPWHVYJARLICSS-GFCCVEGCSA-N
XLogP3.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-acetamidophenoxy)-N-(3-cyanophenyl)propanamide
CID 7642457
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
1-N-(3-cyanophenyl)-2-N-(4-propan-2-yloxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143641
methyl N-[4-[2-(3-cyanophenoxy)propanoylamino]phenyl]-N-methylcarbamate
CID 47727905
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
2-(4-acetylphenoxy)-N-(3-cyanophenyl)propanamide
CID 17450699
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
methyl N-[4-[1-(5-chlorothiophen-2-yl)ethoxy]phenyl]carbamate
CID 139811022
(2S)-2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 9412867

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate (CID 99793572) is methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate is COC(=O)Nc1ccc(O[C@H](C)c2cccc(C#N)c2)cc1.
What is the InChIKey of methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate?
The InChIKey is ZPWHVYJARLICSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12(14-5-3-4-13(10-14)11-18)22-16-8-6-15(7-9-16)19-17(20)21-2/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate?
methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate is sourced from PubChem (CID 99793572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).