2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine

C10H18N2O3S — CID 63856414

IUPAC2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-9(2)5-7-16(14,15)12-6-3-4-10(12)11-8-13/h9-10H,3-7H2,1-2H3
InChIKeyBKZHGLUGPYSWTJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.12
Rot. Bonds5

About 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine

2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine (PubChem CID 63856414) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
PubChem CID63856414
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
SMILESCC(C)CCS(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C10H18N2O3S/c1-9(2)5-7-16(14,15)12-6-3-4-10(12)11-8-13/h9-10H,3-7H2,1-2H3
InChIKeyBKZHGLUGPYSWTJ-UHFFFAOYSA-N
XLogP1.12
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.12
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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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
1-(3-methylbutylsulfonyl)azepan-2-amine
CID 64560531
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
2-isocyanato-3-methyl-1-(2-methylpropylsulfonyl)piperidine
CID 107070639
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
2-isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine?
The IUPAC name of 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine (CID 63856414) is 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine is CC(C)CCS(=O)(=O)N1CCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine?
The InChIKey is BKZHGLUGPYSWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-9(2)5-7-16(14,15)12-6-3-4-10(12)11-8-13/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine?
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine has a molecular weight of 246.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine is sourced from PubChem (CID 63856414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).