3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C16H22N2O3 — CID 77013118

IUPAC3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CCC(C)NC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-11(2)4-5-12(3)18-16(21)14-8-13(9-17-10-14)6-7-15(19)20/h6-12H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySQDCJFLVBNSCNX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.73
Rot. Bonds7

About 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77013118) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77013118
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CCC(C)NC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-11(2)4-5-12(3)18-16(21)14-8-13(9-17-10-14)6-7-15(19)20/h6-12H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySQDCJFLVBNSCNX-UHFFFAOYSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.73
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

(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-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
5-bromo-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 60628143
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909096
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77013118) is 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CC(C)CCC(C)NC(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SQDCJFLVBNSCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)4-5-12(3)18-16(21)14-8-13(9-17-10-14)6-7-15(19)20/h6-12H,4-5H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).