tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate

C11H17ClN2O4S — CID 139026711

IUPACtert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(CS(=O)(=O)Cl)C1
InChIInChI=1S/C11H17ClN2O4S/c1-10(2,3)18-9(15)14-5-4-11(6-13,7-14)8-19(12,16)17/h4-5,7-8H2,1-3H3
InChIKeyYZGWDZTZHHXHIH-UHFFFAOYSA-N
MW308.79 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate

tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate (PubChem CID 139026711) has the molecular formula C11H17ClN2O4S and a molecular weight of 308.79 g/mol. Its IUPAC name is tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
PubChem CID139026711
Molecular FormulaC11H17ClN2O4S
Molecular Weight308.79 g/mol
Exact Mass308.06
IUPAC Nametert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(CS(=O)(=O)Cl)C1
InChIInChI=1S/C11H17ClN2O4S/c1-10(2,3)18-9(15)14-5-4-11(6-13,7-14)8-19(12,16)17/h4-5,7-8H2,1-3H3
InChIKeyYZGWDZTZHHXHIH-UHFFFAOYSA-N
XLogP1.71
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637594
tert-butyl (3R)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate (CID 139026711) is tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(CS(=O)(=O)Cl)C1.
What is the InChIKey of tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate?
The InChIKey is YZGWDZTZHHXHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S/c1-10(2,3)18-9(15)14-5-4-11(6-13,7-14)8-19(12,16)17/h4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate?
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate has a molecular weight of 308.79 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 139026711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).