5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid

C16H20N2O5 — CID 648593

IUPAC5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O5/c19-14(6-7-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-8-2-1-3-9-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyZCFVQYUVJYQDMW-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.18
Rot. Bonds6

About 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid

5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid (PubChem CID 648593) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid
PubChem CID648593
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H20N2O5/c19-14(6-7-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-8-2-1-3-9-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyZCFVQYUVJYQDMW-UHFFFAOYSA-N
XLogP2.18
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.18
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 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid?
The IUPAC name of 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid (CID 648593) is 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid?
The canonical SMILES for 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid is O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid?
The InChIKey is ZCFVQYUVJYQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-14(6-7-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-8-2-1-3-9-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid?
5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxypropanoylamino)-2-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 648593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).