3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H16N2O4 — CID 77135005

IUPAC3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOCC(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(8-19-2)15-13(18)11-5-6-14-7-10(11)3-4-12(16)17/h3-7,9H,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyKALXBKDCMFUSLD-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.94
Rot. Bonds6

About 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135005) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77135005
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCOCC(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(8-19-2)15-13(18)11-5-6-14-7-10(11)3-4-12(16)17/h3-7,9H,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyKALXBKDCMFUSLD-UHFFFAOYSA-N
XLogP0.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
N-(1-methoxypropan-2-yl)-2,6-dimethylquinoline-4-carboxamide
CID 18160978
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
N-(1-chloropropan-2-yl)-3-methoxypyridine-4-carboxamide
CID 105064527
N-[(2R)-1-methoxypropan-2-yl]-2-phenoxybenzamide
CID 884755

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77135005) is 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is COCC(C)NC(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KALXBKDCMFUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(8-19-2)15-13(18)11-5-6-14-7-10(11)3-4-12(16)17/h3-7,9H,8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).