3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 77135282

IUPAC3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-4-14(2,3)16-13(19)11-7-8-15-9-10(11)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,16,19)(H,17,18)
InChIKeySRAOAHSKALUCAL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.10
Rot. Bonds5

About 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135282) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77135282
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C14H18N2O3/c1-4-14(2,3)16-13(19)11-7-8-15-9-10(11)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,16,19)(H,17,18)
InChIKeySRAOAHSKALUCAL-UHFFFAOYSA-N
XLogP2.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(2-methylbutan-2-yl)pyridine-4-carboxamide
CID 81443662
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135081
3-[4-[butyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135062
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 80743895

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77135282) is 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CCC(C)(C)NC(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SRAOAHSKALUCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-14(2,3)16-13(19)11-7-8-15-9-10(11)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).