(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid

C15H22N2O3 — CID 67550722

IUPAC(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid
SMILESC[C@H](Nc1ccc(N2CCC(CO)CC2)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20)16-13-2-4-14(5-3-13)17-8-6-12(10-18)7-9-17/h2-5,11-12,16,18H,6-10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyKUPWJNGQDLFQHP-NSHDSACASA-N
MW278.35 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid

(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid (PubChem CID 67550722) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid
PubChem CID67550722
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid
SMILESC[C@H](Nc1ccc(N2CCC(CO)CC2)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20)16-13-2-4-14(5-3-13)17-8-6-12(10-18)7-9-17/h2-5,11-12,16,18H,6-10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyKUPWJNGQDLFQHP-NSHDSACASA-N
XLogP1.78
TPSA72.80 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 ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid (CID 67550722) is (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid is C[C@H](Nc1ccc(N2CCC(CO)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid?
The InChIKey is KUPWJNGQDLFQHP-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(15(19)20)16-13-2-4-14(5-3-13)17-8-6-12(10-18)7-9-17/h2-5,11-12,16,18H,6-10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid?
(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid is sourced from PubChem (CID 67550722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).