(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C14H15F3N2O3 — CID 59598130

IUPAC(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOC1CCN(c2nc(C(F)(F)F)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C14H15F3N2O3/c1-22-10-6-7-19(8-10)13-9(3-5-12(20)21)2-4-11(18-13)14(15,16)17/h2-5,10H,6-8H2,1H3,(H,20,21)/b5-3+
InChIKeyDMIKVUGMQYXXGQ-HWKANZROSA-N
MW316.28 g/mol
LogP2.42
Rot. Bonds4

About (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 59598130) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID59598130
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOC1CCN(c2nc(C(F)(F)F)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C14H15F3N2O3/c1-22-10-6-7-19(8-10)13-9(3-5-12(20)21)2-4-11(18-13)14(15,16)17/h2-5,10H,6-8H2,1H3,(H,20,21)/b5-3+
InChIKeyDMIKVUGMQYXXGQ-HWKANZROSA-N
XLogP2.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202
[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 103530731
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573643
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24996961
2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 103534087
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 154034463
(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 103536011
3,5-dimethyl-1-[3-[(E)-prop-1-enyl]-6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 142253714
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876517
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 59598130) is (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is COC1CCN(c2nc(C(F)(F)F)ccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DMIKVUGMQYXXGQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-22-10-6-7-19(8-10)13-9(3-5-12(20)21)2-4-11(18-13)14(15,16)17/h2-5,10H,6-8H2,1H3,(H,20,21)/b5-3+.
What are the key properties of (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 316.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 59598130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).