methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate

C14H21NO4 — CID 171858798

IUPACmethyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
SMILESCNCC(O)C(O)c1ccccc1CCC(=O)OC
InChIInChI=1S/C14H21NO4/c1-15-9-12(16)14(18)11-6-4-3-5-10(11)7-8-13(17)19-2/h3-6,12,14-16,18H,7-9H2,1-2H3
InChIKeyUOWUUTCPXHHLAX-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.41
Rot. Bonds7

About methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate

methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate (PubChem CID 171858798) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
PubChem CID171858798
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
SMILESCNCC(O)C(O)c1ccccc1CCC(=O)OC
InChIInChI=1S/C14H21NO4/c1-15-9-12(16)14(18)11-6-4-3-5-10(11)7-8-13(17)19-2/h3-6,12,14-16,18H,7-9H2,1-2H3
InChIKeyUOWUUTCPXHHLAX-UHFFFAOYSA-N
XLogP0.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate
CID 171901825
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
CID 171858557
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
N-[2,3-dihydroxy-3-[2-(3-hydroxypropyl)phenyl]propyl]acetamide
CID 170830393
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate (CID 171858798) is methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate is CNCC(O)C(O)c1ccccc1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate?
The InChIKey is UOWUUTCPXHHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15-9-12(16)14(18)11-6-4-3-5-10(11)7-8-13(17)19-2/h3-6,12,14-16,18H,7-9H2,1-2H3.
What are the key properties of methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate?
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate has a molecular weight of 267.32 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate is sourced from PubChem (CID 171858798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).