2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid

C16H23NO3 — CID 105346084

IUPAC2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC2CC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-11(16(19)20)14-5-3-12(4-6-14)9-17(2)10-13-7-15(18)8-13/h3-6,11,13,15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyBUOIJBRCRVWAPX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid

2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid (PubChem CID 105346084) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid
PubChem CID105346084
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN(C)CC2CC(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-11(16(19)20)14-5-3-12(4-6-14)9-17(2)10-13-7-15(18)8-13/h3-6,11,13,15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyBUOIJBRCRVWAPX-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
CID 105346036
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669
2-[4-[(2,4-dihydroxycyclopentyl)methyl]phenyl]propanoic acid
CID 131668289
3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 82930621
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]propanoic acid
CID 105346038
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
CID 70389408
2-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]propan-1-amine
CID 105347161
3-(4-aminophenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylbutanamide
CID 104502770
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid (CID 105346084) is 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN(C)CC2CC(O)C2)cc1.
What is the InChIKey of 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid?
The InChIKey is BUOIJBRCRVWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(16(19)20)14-5-3-12(4-6-14)9-17(2)10-13-7-15(18)8-13/h3-6,11,13,15,18H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105346084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).