[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone

C13H17NO2S — CID 72908088

IUPAC[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@@]1(O)C1CC1
InChIInChI=1S/C13H17NO2S/c1-9-7-14(8-13(9,16)10-4-5-10)12(15)11-3-2-6-17-11/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,13+/m1/s1
InChIKeyCQEIDSAAJNATNF-RNCFNFMXSA-N
MW251.35 g/mol
LogP1.98
Rot. Bonds2

About [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 72908088) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID72908088
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@@]1(O)C1CC1
InChIInChI=1S/C13H17NO2S/c1-9-7-14(8-13(9,16)10-4-5-10)12(15)11-3-2-6-17-11/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,13+/m1/s1
InChIKeyCQEIDSAAJNATNF-RNCFNFMXSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(3,5-dimethyl-4-phenylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 110602244
1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 156610696
(5-methyl-1,4-diazepan-1-yl)-thiophen-2-ylmethanone
CID 82242378
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 72908088) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone is C[C@@H]1CN(C(=O)c2cccs2)C[C@@]1(O)C1CC1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is CQEIDSAAJNATNF-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-7-14(8-13(9,16)10-4-5-10)12(15)11-3-2-6-17-11/h2-3,6,9-10,16H,4-5,7-8H2,1H3/t9-,13+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 251.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 72908088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).