pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate

C15H21NO4S — CID 87433842

IUPACpyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate
SMILESO=S(=O)(CCCc1ccc2c(c1)CCO2)OC1CCNC1
InChIInChI=1S/C15H21NO4S/c17-21(18,20-14-5-7-16-11-14)9-1-2-12-3-4-15-13(10-12)6-8-19-15/h3-4,10,14,16H,1-2,5-9,11H2
InChIKeySKBZKHBMVUWHGD-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.26
Rot. Bonds6

About pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate

pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate (PubChem CID 87433842) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate.

Molecular Properties

Compound Namepyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate
PubChem CID87433842
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namepyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate
SMILESO=S(=O)(CCCc1ccc2c(c1)CCO2)OC1CCNC1
InChIInChI=1S/C15H21NO4S/c17-21(18,20-14-5-7-16-11-14)9-1-2-12-3-4-15-13(10-12)6-8-19-15/h3-4,10,14,16H,1-2,5-9,11H2
InChIKeySKBZKHBMVUWHGD-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]piperidine
CID 65446309
4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidine
CID 84684730
4-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]piperidine
CID 116925700
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidine-3-carboxamide
CID 115159530
4-(2,3-dihydro-1-benzofuran-5-yl)-1-piperidin-4-ylbutan-2-one
CID 116559956
N-[6-(2,3-dihydro-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65308356
O-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]hydroxylamine
CID 83698233
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110792439
4-(3,4-dihydro-2H-chromen-6-yloxy)piperidine
CID 28815096
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095387
5-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpiperidine
CID 104823484
2-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(piperidin-4-ylmethyl)ethanamine
CID 79704796

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate?
The IUPAC name of pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate (CID 87433842) is pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate.
What is the SMILES notation for pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate?
The canonical SMILES for pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate is O=S(=O)(CCCc1ccc2c(c1)CCO2)OC1CCNC1.
What is the InChIKey of pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate?
The InChIKey is SKBZKHBMVUWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-21(18,20-14-5-7-16-11-14)9-1-2-12-3-4-15-13(10-12)6-8-19-15/h3-4,10,14,16H,1-2,5-9,11H2.
What are the key properties of pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate?
pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate has a molecular weight of 311.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 3-(2,3-dihydro-1-benzofuran-5-yl)propane-1-sulfonate is sourced from PubChem (CID 87433842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).