(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C15H20N2O4 — CID 107526080

IUPAC(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)COCCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O4/c1-11(2)10-21-9-8-17-15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyOXHIFTUQHFFYSC-AATRIKPKSA-N
MW292.33 g/mol
LogP1.58
Rot. Bonds8

About (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526080) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107526080
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)COCCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O4/c1-11(2)10-21-9-8-17-15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H,18,19)/b6-5+
InChIKeyOXHIFTUQHFFYSC-AATRIKPKSA-N
XLogP1.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methylpropoxy)ethyl]pyridine-2-carboxamide
CID 107523284
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525843
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
3,6-dichloro-N-[2-(2-methylpropoxy)ethyl]pyridine-2-carboxamide
CID 113225696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107526080) is (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CC(C)COCCNC(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is OXHIFTUQHFFYSC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(2)10-21-9-8-17-15(20)14-12(4-3-7-16-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).