(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid

C14H19N3O3 — CID 106587919

IUPAC(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
SMILESCOCC1CCCN(c2ncc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C14H19N3O3/c1-20-10-12-3-2-6-17(9-12)14-15-7-11(8-16-14)4-5-13(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19)/b5-4+
InChIKeyGWYLCSCCPVYSJC-SNAWJCMRSA-N
MW277.32 g/mol
LogP1.44
Rot. Bonds5

About (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 106587919) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID106587919
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
SMILESCOCC1CCCN(c2ncc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C14H19N3O3/c1-20-10-12-3-2-6-17(9-12)14-15-7-11(8-16-14)4-5-13(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19)/b5-4+
InChIKeyGWYLCSCCPVYSJC-SNAWJCMRSA-N
XLogP1.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 103536011
2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-amine
CID 106585802
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638023
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
6-[3-(methoxymethyl)piperidin-1-yl]-5-methylpyridine-3-carbaldehyde
CID 106587511
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410
(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388433
2-[3-(methoxymethyl)piperidin-1-yl]-4-methylpyrimidine
CID 133310053
5-[3-(methoxymethyl)piperidin-1-yl]-2-methylpyridine
CID 164927032
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid (CID 106587919) is (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid is COCC1CCCN(c2ncc(/C=C/C(=O)O)cn2)C1.
What is the InChIKey of (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is GWYLCSCCPVYSJC-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-10-12-3-2-6-17(9-12)14-15-7-11(8-16-14)4-5-13(18)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 106587919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).