tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate

C19H36N2O8S — CID 87851758

IUPACtert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO5S.C9H17NO3/c1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3
InChIKeyWGUNIMNJDUSMQG-UHFFFAOYSA-N
MW452.57 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 87851758) has the molecular formula C19H36N2O8S and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID87851758
Molecular FormulaC19H36N2O8S
Molecular Weight452.57 g/mol
Exact Mass452.22
IUPAC Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C10H19NO5S.C9H17NO3/c1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3
InChIKeyWGUNIMNJDUSMQG-UHFFFAOYSA-N
XLogP1.96
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl 3-(1-sulfamoylazetidin-3-yl)oxypyrrolidine-1-carboxylate
CID 167488859
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate (CID 87851758) is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is WGUNIMNJDUSMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S.C9H17NO3/c1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 87851758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).