[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate

C11H16N2O3S — CID 86590479

IUPAC[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C11H16N2O3S/c1-17(14,15)16-11-6-7-13(8-11)10-4-2-9(12)3-5-10/h2-5,11H,6-8,12H2,1H3
InChIKeyBUGOSYGJFXSREB-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.82
Rot. Bonds3

About [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate

[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 86590479) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID86590479
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C11H16N2O3S/c1-17(14,15)16-11-6-7-13(8-11)10-4-2-9(12)3-5-10/h2-5,11H,6-8,12H2,1H3
InChIKeyBUGOSYGJFXSREB-UHFFFAOYSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 93296
CID 93296
CID 23424
CID 23424
CID 11816685
CID 11816685
CID 415575
CID 415575
CID 853647
CID 853647
CID 2756529
CID 2756529
CID 70444705
CID 70444705
CID 198821
CID 198821
CID 198820
CID 198820
CID 86323238
CID 86323238
CID 110108717
CID 110108717
CID 173313746
CID 173313746

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate (CID 86590479) is [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(c2ccc(N)cc2)C1.
What is the InChIKey of [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is BUGOSYGJFXSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-17(14,15)16-11-6-7-13(8-11)10-4-2-9(12)3-5-10/h2-5,11H,6-8,12H2,1H3.
What are the key properties of [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate?
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 256.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 86590479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).