3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid

C15H22N2O3 — CID 175476858

IUPAC3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid
SMILESNCc1ccc(N2CCC(O)(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O3/c16-11-12-1-3-13(4-2-12)17-9-7-15(20,8-10-17)6-5-14(18)19/h1-4,20H,5-11,16H2,(H,18,19)
InChIKeyCGSIDNMVRNFMNV-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.34
Rot. Bonds5

About 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid

3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid (PubChem CID 175476858) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid
PubChem CID175476858
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid
SMILESNCc1ccc(N2CCC(O)(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O3/c16-11-12-1-3-13(4-2-12)17-9-7-15(20,8-10-17)6-5-14(18)19/h1-4,20H,5-11,16H2,(H,18,19)
InChIKeyCGSIDNMVRNFMNV-UHFFFAOYSA-N
XLogP1.34
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid (CID 175476858) is 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid is NCc1ccc(N2CCC(O)(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid?
The InChIKey is CGSIDNMVRNFMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-11-12-1-3-13(4-2-12)17-9-7-15(20,8-10-17)6-5-14(18)19/h1-4,20H,5-11,16H2,(H,18,19).
What are the key properties of 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid?
3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(aminomethyl)phenyl]-4-hydroxypiperidin-4-yl]propanoic acid is sourced from PubChem (CID 175476858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).