3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid

C11H18N2O4 — CID 115184923

IUPAC3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN1CCC(NC(=O)C2(C(=O)O)COC2)CC1
InChIInChI=1S/C11H18N2O4/c1-13-4-2-8(3-5-13)12-9(14)11(10(15)16)6-17-7-11/h8H,2-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyJZSSJAYEFVGRJH-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.70
Rot. Bonds3

About 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid

3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184923) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid
PubChem CID115184923
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN1CCC(NC(=O)C2(C(=O)O)COC2)CC1
InChIInChI=1S/C11H18N2O4/c1-13-4-2-8(3-5-13)12-9(14)11(10(15)16)6-17-7-11/h8H,2-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyJZSSJAYEFVGRJH-UHFFFAOYSA-N
XLogP-0.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1-propylpiperidin-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095589
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-4-yl)cycloheptane-1-carboxamide
CID 76919669
1-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)cyclobutane-1-carboxamide
CID 115183966
2-[(1-methylpiperidin-4-yl)amino]-2-oxoacetic acid
CID 43444893
3-[methylamino-(1-methylpiperidin-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959390
N-cyclopentyl-1-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971761
7-amino-8,8-dimethyl-N-(1-methylpiperidin-4-yl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945326
2-amino-1-methyl-N-(1-methylpiperidin-4-yl)cyclopentane-1-carboxamide
CID 82763899
2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
CID 115140450
1-[(1-cyclopropylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097146
1-[(1-methylpiperidin-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035174
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid (CID 115184923) is 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid is CN1CCC(NC(=O)C2(C(=O)O)COC2)CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is JZSSJAYEFVGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-13-4-2-8(3-5-13)12-9(14)11(10(15)16)6-17-7-11/h8H,2-7H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115184923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).