[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate

C12H23N3O4 — CID 174521285

IUPAC[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON(COC1CCNCC1)C(N)=O
InChIInChI=1S/C12H23N3O4/c1-12(2,3)10(16)19-15(11(13)17)8-18-9-4-6-14-7-5-9/h9,14H,4-8H2,1-3H3,(H2,13,17)
InChIKeyLSNJBNAOMPGZFE-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.60
Rot. Bonds3

About [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate

[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate (PubChem CID 174521285) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate
PubChem CID174521285
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON(COC1CCNCC1)C(N)=O
InChIInChI=1S/C12H23N3O4/c1-12(2,3)10(16)19-15(11(13)17)8-18-9-4-6-14-7-5-9/h9,14H,4-8H2,1-3H3,(H2,13,17)
InChIKeyLSNJBNAOMPGZFE-UHFFFAOYSA-N
XLogP0.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate (CID 174521285) is [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON(COC1CCNCC1)C(N)=O.
What is the InChIKey of [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate?
The InChIKey is LSNJBNAOMPGZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,3)10(16)19-15(11(13)17)8-18-9-4-6-14-7-5-9/h9,14H,4-8H2,1-3H3,(H2,13,17).
What are the key properties of [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate?
[carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate has a molecular weight of 273.33 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl(piperidin-4-yloxymethyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174521285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).