[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C13H19NO3S — CID 72843109

IUPAC[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](C)[C@@](C)(O)C2)s1
InChIInChI=1S/C13H19NO3S/c1-9-6-14(8-13(9,2)16)12(15)11-5-4-10(18-11)7-17-3/h4-5,9,16H,6-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyDNUJMWDOLLDWSB-RNCFNFMXSA-N
MW269.37 g/mol
LogP1.74
Rot. Bonds3

About [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 72843109) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID72843109
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2C[C@@H](C)[C@@](C)(O)C2)s1
InChIInChI=1S/C13H19NO3S/c1-9-6-14(8-13(9,2)16)12(15)11-5-4-10(18-11)7-17-3/h4-5,9,16H,6-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyDNUJMWDOLLDWSB-RNCFNFMXSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 72843109) is [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2C[C@@H](C)[C@@](C)(O)C2)s1.
What is the InChIKey of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is DNUJMWDOLLDWSB-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-6-14(8-13(9,2)16)12(15)11-5-4-10(18-11)7-17-3/h4-5,9,16H,6-8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 269.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 72843109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).