potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate

C11H14KNO4S — CID 167845912

IUPACpotassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate
SMILESCO[C@@H]1CN(C(C(=O)[O-])c2ccsc2)C[C@H]1O.[K+]
InChIInChI=1S/C11H15NO4S.K/c1-16-9-5-12(4-8(9)13)10(11(14)15)7-2-3-17-6-7;/h2-3,6,8-10,13H,4-5H2,1H3,(H,14,15);/q;+1/p-1/t8-,9-,10?;/m1./s1
InChIKeyCMPMCNGCKVFCGE-FBFVXXOASA-M
MW295.40 g/mol
LogP-3.77
Rot. Bonds4

About potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate

potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate (PubChem CID 167845912) has the molecular formula C11H14KNO4S and a molecular weight of 295.40 g/mol. Its IUPAC name is potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namepotassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate
PubChem CID167845912
Molecular FormulaC11H14KNO4S
Molecular Weight295.40 g/mol
Exact Mass295.03
IUPAC Namepotassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate
SMILESCO[C@@H]1CN(C(C(=O)[O-])c2ccsc2)C[C@H]1O.[K+]
InChIInChI=1S/C11H15NO4S.K/c1-16-9-5-12(4-8(9)13)10(11(14)15)7-2-3-17-6-7;/h2-3,6,8-10,13H,4-5H2,1H3,(H,14,15);/q;+1/p-1/t8-,9-,10?;/m1./s1
InChIKeyCMPMCNGCKVFCGE-FBFVXXOASA-M
XLogP-3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 5-3.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate?
The IUPAC name of potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate (CID 167845912) is potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate.
What is the SMILES notation for potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate?
The canonical SMILES for potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate is CO[C@@H]1CN(C(C(=O)[O-])c2ccsc2)C[C@H]1O.[K+].
What is the InChIKey of potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate?
The InChIKey is CMPMCNGCKVFCGE-FBFVXXOASA-M. The full InChI is InChI=1S/C11H15NO4S.K/c1-16-9-5-12(4-8(9)13)10(11(14)15)7-2-3-17-6-7;/h2-3,6,8-10,13H,4-5H2,1H3,(H,14,15);/q;+1/p-1/t8-,9-,10?;/m1./s1.
What are the key properties of potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate?
potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate has a molecular weight of 295.40 g/mol, XLogP of -3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-thiophen-3-ylacetate is sourced from PubChem (CID 167845912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).