ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate

C15H23NO4 — CID 82768923

IUPACethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
SMILESCCOC(=O)CC(O)CN(C)Cc1cccc(OC)c1
InChIInChI=1S/C15H23NO4/c1-4-20-15(18)9-13(17)11-16(2)10-12-6-5-7-14(8-12)19-3/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyWMIPFZWIPMOBCF-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.44
Rot. Bonds8

About ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate

ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate (PubChem CID 82768923) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
PubChem CID82768923
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
SMILESCCOC(=O)CC(O)CN(C)Cc1cccc(OC)c1
InChIInChI=1S/C15H23NO4/c1-4-20-15(18)9-13(17)11-16(2)10-12-6-5-7-14(8-12)19-3/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyWMIPFZWIPMOBCF-UHFFFAOYSA-N
XLogP1.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
CID 115123397
(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 95357888
methyl 2-acetamido-3-[(3-methoxyphenyl)methyl-methylamino]propanoate
CID 65475947
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
N-(3-aminopropyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 61420595
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069
1-N-[(3-methoxyphenyl)methyl]-1-N,2-N-dimethylpentane-1,2-diamine
CID 62042937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate (CID 82768923) is ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate is CCOC(=O)CC(O)CN(C)Cc1cccc(OC)c1.
What is the InChIKey of ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate?
The InChIKey is WMIPFZWIPMOBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-20-15(18)9-13(17)11-16(2)10-12-6-5-7-14(8-12)19-3/h5-8,13,17H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate?
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate has a molecular weight of 281.35 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 82768923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).