1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

C16H23NO6 — CID 156718905

IUPAC1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESC/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C16H23NO6/c1-4-7-12(18)23-10-16(2,3)13(19)14(20)17-9-6-5-8-11(17)15(21)22/h4,7,11H,5-6,8-10H2,1-3H3,(H,21,22)/b7-4-
InChIKeyYMQDVIPDJVSLBA-DAXSKMNVSA-N
MW325.36 g/mol
LogP1.17
Rot. Bonds6

About 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (PubChem CID 156718905) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
PubChem CID156718905
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESC/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C16H23NO6/c1-4-7-12(18)23-10-16(2,3)13(19)14(20)17-9-6-5-8-11(17)15(21)22/h4,7,11H,5-6,8-10H2,1-3H3,(H,21,22)/b7-4-
InChIKeyYMQDVIPDJVSLBA-DAXSKMNVSA-N
XLogP1.17
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (CID 156718905) is 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The InChIKey is YMQDVIPDJVSLBA-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H23NO6/c1-4-7-12(18)23-10-16(2,3)13(19)14(20)17-9-6-5-8-11(17)15(21)22/h4,7,11H,5-6,8-10H2,1-3H3,(H,21,22)/b7-4-.
What are the key properties of 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 156718905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).