4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine

C10H17N3O3S — CID 28785354

IUPAC4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine
SMILESO=C=NC1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C10H17N3O3S/c14-9-11-10-3-7-13(8-4-10)17(15,16)12-5-1-2-6-12/h10H,1-8H2
InChIKeyNYYWPJOQXJLNNQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.13
Rot. Bonds3

About 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine

4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine (PubChem CID 28785354) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine
PubChem CID28785354
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine
SMILESO=C=NC1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C10H17N3O3S/c14-9-11-10-3-7-13(8-4-10)17(15,16)12-5-1-2-6-12/h10H,1-8H2
InChIKeyNYYWPJOQXJLNNQ-UHFFFAOYSA-N
XLogP0.13
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.13
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

1,6-diisocyanatocyclodecane
CID 126756380
4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 39730535
1-(azetidin-1-ylsulfonyl)azetidine
CID 69400792
1-(3-azidopyrrolidin-1-yl)sulfonylazepane
CID 172905230
1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
CID 57008744
N-methyl-1-piperidin-1-ylsulfonylpiperidin-4-amine
CID 60819803
(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanamine
CID 43605338
1-pyrrolidin-1-ylsulfonyl-4-(trifluoromethyl)piperidine
CID 127364965
(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-ol
CID 79031701

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine?
The IUPAC name of 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine (CID 28785354) is 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine.
What is the SMILES notation for 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine?
The canonical SMILES for 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine is O=C=NC1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine?
The InChIKey is NYYWPJOQXJLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c14-9-11-10-3-7-13(8-4-10)17(15,16)12-5-1-2-6-12/h10H,1-8H2.
What are the key properties of 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine?
4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine has a molecular weight of 259.33 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine is sourced from PubChem (CID 28785354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).