methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate

C14H17NO4 — CID 171901825

IUPACmethyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C(O)C(O)CC#N
InChIInChI=1S/C14H17NO4/c1-19-13(17)7-6-10-4-2-3-5-11(10)14(18)12(16)8-9-15/h2-5,12,14,16,18H,6-8H2,1H3
InChIKeyIXKPMQQUUUDQQN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.10
Rot. Bonds6

About methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate

methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate (PubChem CID 171901825) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate
PubChem CID171901825
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C(O)C(O)CC#N
InChIInChI=1S/C14H17NO4/c1-19-13(17)7-6-10-4-2-3-5-11(10)14(18)12(16)8-9-15/h2-5,12,14,16,18H,6-8H2,1H3
InChIKeyIXKPMQQUUUDQQN-UHFFFAOYSA-N
XLogP1.10
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
3-hydroxy-3-[2-(methoxymethyl)phenyl]propanenitrile
CID 79118792
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate (CID 171901825) is methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate is COC(=O)CCc1ccccc1C(O)C(O)CC#N.
What is the InChIKey of methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate?
The InChIKey is IXKPMQQUUUDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-13(17)7-6-10-4-2-3-5-11(10)14(18)12(16)8-9-15/h2-5,12,14,16,18H,6-8H2,1H3.
What are the key properties of methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate?
methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate has a molecular weight of 263.29 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate is sourced from PubChem (CID 171901825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).