(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 107526089

IUPAC(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11-5-3-6-12(2)18(11)16(21)15-13(7-4-10-17-15)8-9-14(19)20/h4,7-12H,3,5-6H2,1-2H3,(H,19,20)/b9-8+/t11-,12+
InChIKeyDCNUHORVPLFWGC-DXBOYUFBSA-N
MW288.35 g/mol
LogP2.58
Rot. Bonds3

About (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526089) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107526089
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11-5-3-6-12(2)18(11)16(21)15-13(7-4-10-17-15)8-9-14(19)20/h4,7-12H,3,5-6H2,1-2H3,(H,19,20)/b9-8+/t11-,12+
InChIKeyDCNUHORVPLFWGC-DXBOYUFBSA-N
XLogP2.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
CID 104968414
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (CID 107526089) is (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is C[C@@H]1CCC[C@H](C)N1C(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DCNUHORVPLFWGC-DXBOYUFBSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-5-3-6-12(2)18(11)16(21)15-13(7-4-10-17-15)8-9-14(19)20/h4,7-12H,3,5-6H2,1-2H3,(H,19,20)/b9-8+/t11-,12+.
What are the key properties of (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).