4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid

C12H18N2O4 — CID 114411540

IUPAC4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CC=CCC1
InChIInChI=1S/C12H18N2O4/c15-10(16)12(4-8-18-9-5-12)13-11(17)14-6-2-1-3-7-14/h1-2H,3-9H2,(H,13,17)(H,15,16)
InChIKeyCQGVXDUGECWACK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.59
Rot. Bonds2

About 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid

4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid (PubChem CID 114411540) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid
PubChem CID114411540
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CC=CCC1
InChIInChI=1S/C12H18N2O4/c15-10(16)12(4-8-18-9-5-12)13-11(17)14-6-2-1-3-7-14/h1-2H,3-9H2,(H,13,17)(H,15,16)
InChIKeyCQGVXDUGECWACK-UHFFFAOYSA-N
XLogP0.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115293156
4-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 114799059
4-[(3-ethylpiperidine-1-carbonyl)amino]oxane-4-carboxylic acid
CID 115292892
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115292897
2-[1-(3,6-dihydro-2H-pyridine-1-carbonylamino)cyclobutyl]acetic acid
CID 114411634
4-[(4-methylazepane-1-carbonyl)amino]oxane-4-carboxylic acid
CID 115293181
4-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115293203
2-[1-(3,6-dihydro-2H-pyridine-1-carbonylamino)cyclohexyl]acetic acid
CID 114411790
3-[(3-carbamoylpyrrolidine-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 114082343
4-methyl-1-(morpholine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 61186956
4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 115292950

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid (CID 114411540) is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N1CC=CCC1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid?
The InChIKey is CQGVXDUGECWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-10(16)12(4-8-18-9-5-12)13-11(17)14-6-2-1-3-7-14/h1-2H,3-9H2,(H,13,17)(H,15,16).
What are the key properties of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid?
4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 114411540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).