3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane

C15H21NO3 — CID 174683999

IUPAC3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane
SMILESC1CC2OC2C1.NCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C10H13NO2.C5H8O/c11-7-9-3-1-2-8(6-9)4-5-10(12)13;1-2-4-5(3-1)6-4/h1-3,6H,4-5,7,11H2,(H,12,13);4-5H,1-3H2
InChIKeyMXSVZIJUYSDWCA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.10
Rot. Bonds4

About 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane

3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane (PubChem CID 174683999) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane
PubChem CID174683999
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane
SMILESC1CC2OC2C1.NCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C10H13NO2.C5H8O/c11-7-9-3-1-2-8(6-9)4-5-10(12)13;1-2-4-5(3-1)6-4/h1-3,6H,4-5,7,11H2,(H,12,13);4-5H,1-3H2
InChIKeyMXSVZIJUYSDWCA-UHFFFAOYSA-N
XLogP2.10
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018
3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
CID 66516947
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
3-[3-[(4-aminooxolane-3-carbonyl)amino]phenyl]propanoic acid
CID 115339875
3-[3-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758596
oxane;3-phenylpropanoic acid
CID 175586375
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405463

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane?
The IUPAC name of 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane (CID 174683999) is 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane is C1CC2OC2C1.NCc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane?
The InChIKey is MXSVZIJUYSDWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C5H8O/c11-7-9-3-1-2-8(6-9)4-5-10(12)13;1-2-4-5(3-1)6-4/h1-3,6H,4-5,7,11H2,(H,12,13);4-5H,1-3H2.
What are the key properties of 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane?
3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane has a molecular weight of 263.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 174683999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).