tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate

C9H16ClNO4S — CID 168873277

IUPACtert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC1S(=O)(=O)Cl
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)6-4-11-5-7(6)16(10,13)14/h6-7,11H,4-5H2,1-3H3
InChIKeyOGKCIFDYWWISGY-UHFFFAOYSA-N
MW269.75 g/mol
LogP0.48
Rot. Bonds2

About tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate

tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate (PubChem CID 168873277) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate
PubChem CID168873277
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Nametert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC1S(=O)(=O)Cl
InChIInChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)6-4-11-5-7(6)16(10,13)14/h6-7,11H,4-5H2,1-3H3
InChIKeyOGKCIFDYWWISGY-UHFFFAOYSA-N
XLogP0.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384326
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854937
rac-methyl (3R,4R)-4-(fluorosulfonyl)pyrrolidine-3-carboxylate
CID 165906315
tert-butyl (3R)-3-(methoxysulfonylmethyl)pyrrolidine-3-carboxylate
CID 88148096
(2S,3S)-2-[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid
CID 175169410
2-[[1-Amino-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]sulfamoyl]pyrrolidine-3-carboxylic acid
CID 175169411
Tert-butyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
CID 103242608
Methyl 4-methanesulfonylpyrrolidine-3-carboxylate
CID 105460317
Tert-butyl 4-methanesulfonylpyrrolidine-3-carboxylate
CID 165486479
Tert-butyl 3-methanesulfonylpyrrolidine-3-carboxylate
CID 165756621
Ethyl 4-methanesulfonylpyrrolidine-3-carboxylate
CID 165800739
Tert-butyl 2,2-dioxo-2lambda6-thia-6-azaspiro[3.4]octane-8-carboxylate
CID 165901733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate (CID 168873277) is tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CNCC1S(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate?
The InChIKey is OGKCIFDYWWISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)6-4-11-5-7(6)16(10,13)14/h6-7,11H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate?
tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate has a molecular weight of 269.75 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 168873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).