(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone

C12H17NO3S — CID 59611641

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)N2CC(O)C(O)C2)s1
InChIInChI=1S/C12H17NO3S/c1-7(2)10-3-4-11(17-10)12(16)13-5-8(14)9(15)6-13/h3-4,7-9,14-15H,5-6H2,1-2H3
InChIKeyPLTKXLPYPQWKST-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.05
Rot. Bonds2

About (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone

(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone (PubChem CID 59611641) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone
PubChem CID59611641
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)N2CC(O)C(O)C2)s1
InChIInChI=1S/C12H17NO3S/c1-7(2)10-3-4-11(17-10)12(16)13-5-8(14)9(15)6-13/h3-4,7-9,14-15H,5-6H2,1-2H3
InChIKeyPLTKXLPYPQWKST-UHFFFAOYSA-N
XLogP1.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone (CID 59611641) is (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone is CC(C)c1ccc(C(=O)N2CC(O)C(O)C2)s1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone?
The InChIKey is PLTKXLPYPQWKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7(2)10-3-4-11(17-10)12(16)13-5-8(14)9(15)6-13/h3-4,7-9,14-15H,5-6H2,1-2H3.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone?
(3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone has a molecular weight of 255.34 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-(5-propan-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 59611641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).