(1-propanoylpyrrolidin-3-yl) methanesulfonate

C8H15NO4S — CID 123443494

IUPAC(1-propanoylpyrrolidin-3-yl) methanesulfonate
SMILESCCC(=O)N1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H15NO4S/c1-3-8(10)9-5-4-7(6-9)13-14(2,11)12/h7H,3-6H2,1-2H3
InChIKeySMTSJPSYVKDAPB-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.03
Rot. Bonds3

About (1-propanoylpyrrolidin-3-yl) methanesulfonate

(1-propanoylpyrrolidin-3-yl) methanesulfonate (PubChem CID 123443494) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (1-propanoylpyrrolidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-propanoylpyrrolidin-3-yl) methanesulfonate
PubChem CID123443494
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(1-propanoylpyrrolidin-3-yl) methanesulfonate
SMILESCCC(=O)N1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C8H15NO4S/c1-3-8(10)9-5-4-7(6-9)13-14(2,11)12/h7H,3-6H2,1-2H3
InChIKeySMTSJPSYVKDAPB-UHFFFAOYSA-N
XLogP-0.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.03
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 (1-propanoylpyrrolidin-3-yl) methanesulfonate?
The IUPAC name of (1-propanoylpyrrolidin-3-yl) methanesulfonate (CID 123443494) is (1-propanoylpyrrolidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-propanoylpyrrolidin-3-yl) methanesulfonate?
The canonical SMILES for (1-propanoylpyrrolidin-3-yl) methanesulfonate is CCC(=O)N1CCC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-propanoylpyrrolidin-3-yl) methanesulfonate?
The InChIKey is SMTSJPSYVKDAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-8(10)9-5-4-7(6-9)13-14(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of (1-propanoylpyrrolidin-3-yl) methanesulfonate?
(1-propanoylpyrrolidin-3-yl) methanesulfonate has a molecular weight of 221.28 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propanoylpyrrolidin-3-yl) methanesulfonate is sourced from PubChem (CID 123443494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).