2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide

C9H20N2O4S — CID 63246304

IUPAC2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C9H20N2O4S/c1-3-15-4-5-16(13,14)11(2)8-6-10-7-9(8)12/h8-10,12H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeySZGXHJVJGGVNBU-RKDXNWHRSA-N
MW252.34 g/mol
LogP-1.38
Rot. Bonds6

About 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide

2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide (PubChem CID 63246304) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide
PubChem CID63246304
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C9H20N2O4S/c1-3-15-4-5-16(13,14)11(2)8-6-10-7-9(8)12/h8-10,12H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeySZGXHJVJGGVNBU-RKDXNWHRSA-N
XLogP-1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide (CID 63246304) is 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide is CCOCCS(=O)(=O)N(C)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide?
The InChIKey is SZGXHJVJGGVNBU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-3-15-4-5-16(13,14)11(2)8-6-10-7-9(8)12/h8-10,12H,3-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide?
2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of -1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 63246304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).