2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide

C13H26N2O5 — CID 24845393

IUPAC2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide
SMILESCC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C13H26N2O5/c1-12(2)5-8(13(3,4)15(12)20)11(19)14-9(6-16)10(18)7-17/h8-10,15-18H,5-7H2,1-4H3,(H,14,19)
InChIKeyXFJKRPXWVBPQIV-UHFFFAOYSA-N
MW290.36 g/mol
LogP-2.22
Rot. Bonds5

About 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide

2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide (PubChem CID 24845393) has the molecular formula C13H26N2O5 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide
PubChem CID24845393
Molecular FormulaC13H26N2O5
Molecular Weight290.36 g/mol
Exact Mass290.18
IUPAC Name2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide
SMILESCC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[NH+]1[O-]
InChIInChI=1S/C13H26N2O5/c1-12(2)5-8(13(3,4)15(12)20)11(19)14-9(6-16)10(18)7-17/h8-10,15-18H,5-7H2,1-4H3,(H,14,19)
InChIKeyXFJKRPXWVBPQIV-UHFFFAOYSA-N
XLogP-2.22
TPSA117.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide (CID 24845393) is 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide is CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[NH+]1[O-].
What is the InChIKey of 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide?
The InChIKey is XFJKRPXWVBPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5/c1-12(2)5-8(13(3,4)15(12)20)11(19)14-9(6-16)10(18)7-17/h8-10,15-18H,5-7H2,1-4H3,(H,14,19).
What are the key properties of 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide?
2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide has a molecular weight of 290.36 g/mol, XLogP of -2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-1-oxido-N-(1,3,4-trihydroxybutan-2-yl)pyrrolidin-1-ium-3-carboxamide is sourced from PubChem (CID 24845393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).