tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate

C10H19NO4S — CID 165486479

IUPACtert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-5-11-6-8(7)16(4,13)14/h7-8,11H,5-6H2,1-4H3
InChIKeyKRSTYHNDXXNXEH-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.04
Rot. Bonds2

About tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate

tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate (PubChem CID 165486479) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate
PubChem CID165486479
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Nametert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCC1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-5-11-6-8(7)16(4,13)14/h7-8,11H,5-6H2,1-4H3
InChIKeyKRSTYHNDXXNXEH-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-tert-butyl (3aR,6aS)-2,2-dioxo-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-3a-carboxylate hydrochloride
CID 154867096
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854937
rac-tert-butyl (3aR,6aS)-2,2-dioxo-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-3a-carboxylate
CID 154867097
tert-butyl (3R)-3-(methoxysulfonylmethyl)pyrrolidine-3-carboxylate
CID 88148096
Tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate
CID 168873277
(1,1-dioxothian-4-yl) (3R)-pyrrolidine-3-carboxylate
CID 177168954
Methyl 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
CID 61057439
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
CID 61057546
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
CID 61057551
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methylpropanoate
CID 61057649
Ethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
CID 61057652
Ethyl 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methylpropanoate
CID 61715068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate (CID 165486479) is tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CNCC1S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate?
The InChIKey is KRSTYHNDXXNXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-5-11-6-8(7)16(4,13)14/h7-8,11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate?
tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate has a molecular weight of 249.33 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 165486479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).