2-isocyanato-1-propan-2-ylsulfonylpyrrolidine

C8H14N2O3S — CID 60864940

IUPAC2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
SMILESCC(C)S(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C8H14N2O3S/c1-7(2)14(12,13)10-5-3-4-8(10)9-6-11/h7-8H,3-5H2,1-2H3
InChIKeyCVEVECWJWSDZJB-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.48
Rot. Bonds3

About 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine

2-isocyanato-1-propan-2-ylsulfonylpyrrolidine (PubChem CID 60864940) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
PubChem CID60864940
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
SMILESCC(C)S(=O)(=O)N1CCCC1N=C=O
InChIInChI=1S/C8H14N2O3S/c1-7(2)14(12,13)10-5-3-4-8(10)9-6-11/h7-8H,3-5H2,1-2H3
InChIKeyCVEVECWJWSDZJB-UHFFFAOYSA-N
XLogP0.48
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.48
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
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728877
2-isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-methyl-1-propan-2-ylsulfonylpiperidine
CID 59266035
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103414770
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine?
The IUPAC name of 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine (CID 60864940) is 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine.
What is the SMILES notation for 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine?
The canonical SMILES for 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine is CC(C)S(=O)(=O)N1CCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine?
The InChIKey is CVEVECWJWSDZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-7(2)14(12,13)10-5-3-4-8(10)9-6-11/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine?
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine has a molecular weight of 218.28 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-propan-2-ylsulfonylpyrrolidine is sourced from PubChem (CID 60864940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).