1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine

C11H20N2O3S — CID 103521281

IUPAC1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)6-8-17(15,16)13-7-4-5-10(13)12-9-14/h10H,4-8H2,1-3H3
InChIKeyPWHSOSKEUFZDFP-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.51
Rot. Bonds4

About 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine

1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine (PubChem CID 103521281) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
PubChem CID103521281
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
SMILESCC(C)(C)CCS(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)6-8-17(15,16)13-7-4-5-10(13)12-9-14/h10H,4-8H2,1-3H3
InChIKeyPWHSOSKEUFZDFP-UHFFFAOYSA-N
XLogP1.51
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.51
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

2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
1-[1-(3,3-dimethylbutylsulfonyl)pyrrolidin-2-yl]propan-2-amine
CID 112747961
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
2-isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667
(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine (CID 103521281) is 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine is CC(C)(C)CCS(=O)(=O)N1CCCC1N=C=O.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine?
The InChIKey is PWHSOSKEUFZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)6-8-17(15,16)13-7-4-5-10(13)12-9-14/h10H,4-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine?
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine has a molecular weight of 260.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine is sourced from PubChem (CID 103521281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).