(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C15H25NO3 — CID 166688523

IUPAC(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=C)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO3/c1-6-8-15(13(17)18)9-7-10-16(11-15)12(2)19-14(3,4)5/h6H,1-2,7-11H2,3-5H3,(H,17,18)/t15-/m0/s1
InChIKeyVPTWDUOEYMSLEW-HNNXBMFYSA-N
MW267.37 g/mol
LogP3.02
Rot. Bonds5

About (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 166688523) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID166688523
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=C)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO3/c1-6-8-15(13(17)18)9-7-10-16(11-15)12(2)19-14(3,4)5/h6H,1-2,7-11H2,3-5H3,(H,17,18)/t15-/m0/s1
InChIKeyVPTWDUOEYMSLEW-HNNXBMFYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 166688523) is (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(C(=C)OC(C)(C)C)C1.
What is the InChIKey of (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is VPTWDUOEYMSLEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-8-15(13(17)18)9-7-10-16(11-15)12(2)19-14(3,4)5/h6H,1-2,7-11H2,3-5H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166688523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).