methyl 2-(4-cyanoanilino)-3-hydroxypropanoate

C11H12N2O3 — CID 62005114

IUPACmethyl 2-(4-cyanoanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)10(7-14)13-9-4-2-8(6-12)3-5-9/h2-5,10,13-14H,7H2,1H3
InChIKeyXNXUNGPQBDGRFW-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-(4-cyanoanilino)-3-hydroxypropanoate

methyl 2-(4-cyanoanilino)-3-hydroxypropanoate (PubChem CID 62005114) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 2-(4-cyanoanilino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-cyanoanilino)-3-hydroxypropanoate
PubChem CID62005114
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 2-(4-cyanoanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)10(7-14)13-9-4-2-8(6-12)3-5-9/h2-5,10,13-14H,7H2,1H3
InChIKeyXNXUNGPQBDGRFW-UHFFFAOYSA-N
XLogP0.50
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate
CID 114770412
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
CID 86583533
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanoanilino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(4-cyanoanilino)-3-hydroxypropanoate (CID 62005114) is methyl 2-(4-cyanoanilino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(4-cyanoanilino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(4-cyanoanilino)-3-hydroxypropanoate is COC(=O)C(CO)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanoanilino)-3-hydroxypropanoate?
The InChIKey is XNXUNGPQBDGRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11(15)10(7-14)13-9-4-2-8(6-12)3-5-9/h2-5,10,13-14H,7H2,1H3.
What are the key properties of methyl 2-(4-cyanoanilino)-3-hydroxypropanoate?
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate has a molecular weight of 220.23 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanoanilino)-3-hydroxypropanoate is sourced from PubChem (CID 62005114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).