2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate

C9H19NO3S — CID 150708671

IUPAC2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate
SMILESCC1(C)NCCC1CCOS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-9(2)8(4-6-10-9)5-7-13-14(3,11)12/h8,10H,4-7H2,1-3H3
InChIKeyJNKGWOGFEKVHBR-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.74
Rot. Bonds4

About 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate

2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate (PubChem CID 150708671) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate
PubChem CID150708671
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate
SMILESCC1(C)NCCC1CCOS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-9(2)8(4-6-10-9)5-7-13-14(3,11)12/h8,10H,4-7H2,1-3H3
InChIKeyJNKGWOGFEKVHBR-UHFFFAOYSA-N
XLogP0.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate (CID 150708671) is 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate is CC1(C)NCCC1CCOS(C)(=O)=O.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate?
The InChIKey is JNKGWOGFEKVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2)8(4-6-10-9)5-7-13-14(3,11)12/h8,10H,4-7H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate?
2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 150708671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).