(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 109375729

IUPAC(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)N(C)C(=O)c1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-4-10(2)16(3)14(19)12-7-11(8-15-9-12)5-6-13(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b6-5+
InChIKeySXPJVVXWMSNKTH-AATRIKPKSA-N
MW262.31 g/mol
LogP2.05
Rot. Bonds5

About (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 109375729) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID109375729
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)N(C)C(=O)c1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-4-10(2)16(3)14(19)12-7-11(8-15-9-12)5-6-13(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b6-5+
InChIKeySXPJVVXWMSNKTH-AATRIKPKSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.05
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

3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77004571
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 109375729) is (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CCC(C)N(C)C(=O)c1cncc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SXPJVVXWMSNKTH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-10(2)16(3)14(19)12-7-11(8-15-9-12)5-6-13(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 109375729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).