2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid

C14H21N3O3 — CID 70058897

IUPAC2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCCCc2ncc[nH]2)C1=O
InChIInChI=1S/C14H21N3O3/c18-13(19)10-11-4-3-9-17(14(11)20)8-2-1-5-12-15-6-7-16-12/h6-7,11H,1-5,8-10H2,(H,15,16)(H,18,19)
InChIKeyVVMASKSWVGJGBY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.45
Rot. Bonds7

About 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid

2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 70058897) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID70058897
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCCCc2ncc[nH]2)C1=O
InChIInChI=1S/C14H21N3O3/c18-13(19)10-11-4-3-9-17(14(11)20)8-2-1-5-12-15-6-7-16-12/h6-7,11H,1-5,8-10H2,(H,15,16)(H,18,19)
InChIKeyVVMASKSWVGJGBY-UHFFFAOYSA-N
XLogP1.45
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid (CID 70058897) is 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CCCCc2ncc[nH]2)C1=O.
What is the InChIKey of 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is VVMASKSWVGJGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(19)10-11-4-3-9-17(14(11)20)8-2-1-5-12-15-6-7-16-12/h6-7,11H,1-5,8-10H2,(H,15,16)(H,18,19).
What are the key properties of 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid?
2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-imidazol-2-yl)butyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 70058897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).