methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate

C13H19NO3 — CID 107231032

IUPACmethyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccc(CO)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(16)17-2)7-14-8-11-3-5-12(9-15)6-4-11/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyCMUPLVFWRMCEHC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.08
Rot. Bonds6

About methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate

methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate (PubChem CID 107231032) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
PubChem CID107231032
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNCc1ccc(CO)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(16)17-2)7-14-8-11-3-5-12(9-15)6-4-11/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyCMUPLVFWRMCEHC-UHFFFAOYSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
CID 107232568
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 114332021
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanamide
CID 107230401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate (CID 107231032) is methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate is COC(=O)C(C)CNCc1ccc(CO)cc1.
What is the InChIKey of methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate?
The InChIKey is CMUPLVFWRMCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(13(16)17-2)7-14-8-11-3-5-12(9-15)6-4-11/h3-6,10,14-15H,7-9H2,1-2H3.
What are the key properties of methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate?
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate is sourced from PubChem (CID 107231032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).