1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine

C11H19N3O3S — CID 43210909

IUPAC1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCC2N=C=O)C1
InChIInChI=1S/C11H19N3O3S/c1-10-4-2-6-13(8-10)18(16,17)14-7-3-5-11(14)12-9-15/h10-11H,2-8H2,1H3
InChIKeyMZPOVWXVJWDBEM-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine

1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine (PubChem CID 43210909) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine
PubChem CID43210909
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCCC2N=C=O)C1
InChIInChI=1S/C11H19N3O3S/c1-10-4-2-6-13(8-10)18(16,17)14-7-3-5-11(14)12-9-15/h10-11H,2-8H2,1H3
InChIKeyMZPOVWXVJWDBEM-UHFFFAOYSA-N
XLogP0.72
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine (CID 43210909) is 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)N2CCCC2N=C=O)C1.
What is the InChIKey of 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine?
The InChIKey is MZPOVWXVJWDBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-10-4-2-6-13(8-10)18(16,17)14-7-3-5-11(14)12-9-15/h10-11H,2-8H2,1H3.
What are the key properties of 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine?
1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine has a molecular weight of 273.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopyrrolidin-1-yl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 43210909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).