2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid

C16H17NO3 — CID 62690231

IUPAC2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C16H17NO3/c18-15(9-8-13-5-2-1-3-6-13)17-10-4-7-14(12-17)11-16(19)20/h1-3,5-6,14H,4,7,10-12H2,(H,19,20)
InChIKeyVUMXPSMNOBFERK-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.75
Rot. Bonds2

About 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid

2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid (PubChem CID 62690231) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
PubChem CID62690231
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C16H17NO3/c18-15(9-8-13-5-2-1-3-6-13)17-10-4-7-14(12-17)11-16(19)20/h1-3,5-6,14H,4,7,10-12H2,(H,19,20)
InChIKeyVUMXPSMNOBFERK-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid (CID 62690231) is 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid?
The InChIKey is VUMXPSMNOBFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(9-8-13-5-2-1-3-6-13)17-10-4-7-14(12-17)11-16(19)20/h1-3,5-6,14H,4,7,10-12H2,(H,19,20).
What are the key properties of 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid?
2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 62690231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).