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

C16H17NO2S — CID 97470427

IUPAC[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c18-14-8-9-17(16(19)15-7-4-10-20-15)13(14)11-12-5-2-1-3-6-12/h1-7,10,13-14,18H,8-9,11H2/t13-,14-/m0/s1
InChIKeyVKTYAVPTLJSUOU-KBPBESRZSA-N
MW287.38 g/mol
LogP2.57
Rot. Bonds3

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

[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 97470427) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID97470427
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c18-14-8-9-17(16(19)15-7-4-10-20-15)13(14)11-12-5-2-1-3-6-12/h1-7,10,13-14,18H,8-9,11H2/t13-,14-/m0/s1
InChIKeyVKTYAVPTLJSUOU-KBPBESRZSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 97470427) is [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VKTYAVPTLJSUOU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-14-8-9-17(16(19)15-7-4-10-20-15)13(14)11-12-5-2-1-3-6-12/h1-7,10,13-14,18H,8-9,11H2/t13-,14-/m0/s1.
What are the key properties of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 287.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97470427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).