[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone

C17H19NO2S — CID 97470128

IUPAC[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCO[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-16-7-9-18(17(19)14-8-10-21-12-14)15(16)11-13-5-3-2-4-6-13/h2-6,8,10,12,15-16H,7,9,11H2,1H3/t15-,16+/m0/s1
InChIKeyYVBPHFIUEUEUTR-JKSUJKDBSA-N
MW301.41 g/mol
LogP3.22
Rot. Bonds4

About [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone

[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 97470128) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID97470128
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCO[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-16-7-9-18(17(19)14-8-10-21-12-14)15(16)11-13-5-3-2-4-6-13/h2-6,8,10,12,15-16H,7,9,11H2,1H3/t15-,16+/m0/s1
InChIKeyYVBPHFIUEUEUTR-JKSUJKDBSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470666
[(2R,3S)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 124792962
[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133140606
[(2S,3S)-2-benzyl-3-methoxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97470449
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 97406726
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97470131
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470143
[(2S,3S)-2-benzyl-3-ethoxypyrrolidin-1-yl]-(furan-3-yl)methanone
CID 97470463
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 124789933
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-(6-ethyl-3-pyridinyl)methanone
CID 131697305

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 97470128) is [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone is CO[C@@H]1CCN(C(=O)c2ccsc2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is YVBPHFIUEUEUTR-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-16-7-9-18(17(19)14-8-10-21-12-14)15(16)11-13-5-3-2-4-6-13/h2-6,8,10,12,15-16H,7,9,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 301.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97470128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).