2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid

C12H20N2O3 — CID 114411633

IUPAC2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-12(4-2,10(15)16)13-11(17)14-8-6-5-7-9-14/h5-6H,3-4,7-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXJHLSPUEUIALKY-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.60
Rot. Bonds4

About 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid

2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid (PubChem CID 114411633) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid
PubChem CID114411633
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-12(4-2,10(15)16)13-11(17)14-8-6-5-7-9-14/h5-6H,3-4,7-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXJHLSPUEUIALKY-UHFFFAOYSA-N
XLogP1.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 13141783
2-ethyl-2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 79804077
2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79803729
2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid
CID 79803994
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 114408018
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
CID 104921445
2-[[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)acetyl]amino]acetic acid
CID 114411753
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-ethylbutanoic acid
CID 79804327
N-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 130725756
4-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]heptanoic acid
CID 114411541

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid (CID 114411633) is 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)N1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is XJHLSPUEUIALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-12(4-2,10(15)16)13-11(17)14-8-6-5-7-9-14/h5-6H,3-4,7-9H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid?
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 114411633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).