4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid

C16H27NO4 — CID 67060753

IUPAC4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OCCC(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-5-6-16(7-10-17(11-8-16)14(19)20)13(18)21-12-9-15(2,3)4/h5H,1,6-12H2,2-4H3,(H,19,20)
InChIKeyNXOKHLHGISLBDL-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.30
Rot. Bonds5

About 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid

4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid (PubChem CID 67060753) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid
PubChem CID67060753
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid
SMILESC=CCC1(C(=O)OCCC(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-5-6-16(7-10-17(11-8-16)14(19)20)13(18)21-12-9-15(2,3)4/h5H,1,6-12H2,2-4H3,(H,19,20)
InChIKeyNXOKHLHGISLBDL-UHFFFAOYSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid (CID 67060753) is 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid is C=CCC1(C(=O)OCCC(C)(C)C)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
The InChIKey is NXOKHLHGISLBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-6-16(7-10-17(11-8-16)14(19)20)13(18)21-12-9-15(2,3)4/h5H,1,6-12H2,2-4H3,(H,19,20).
What are the key properties of 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid?
4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxycarbonyl)-4-prop-2-enylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67060753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).