2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate

C11H23NO3S — CID 157381946

IUPAC2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)(C)N1CC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-10(9-12)6-8-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyBKZHLFBAHMTBAN-SNVBAGLBSA-N
MW249.38 g/mol
LogP1.47
Rot. Bonds4

About 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate

2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 157381946) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID157381946
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)(C)N1CC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-10(9-12)6-8-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyBKZHLFBAHMTBAN-SNVBAGLBSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
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-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate (CID 157381946) is 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate is CC(C)(C)N1CC[C@H](CCOS(C)(=O)=O)C1.
What is the InChIKey of 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is BKZHLFBAHMTBAN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,3)12-7-5-10(9-12)6-8-15-16(4,13)14/h10H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 157381946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).