methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride

C10H14ClNO2S — CID 136584770

IUPACmethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccsc1.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7;/h2-3,6,8-9,11H,4-5H2,1H3;1H/t8-,9+;/m0./s1
InChIKeyBUBUNZWLLDVTRO-OULXEKPRSA-N
MW247.75 g/mol
LogP1.65
Rot. Bonds2

About methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 136584770) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID136584770
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Namemethyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccsc1.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7;/h2-3,6,8-9,11H,4-5H2,1H3;1H/t8-,9+;/m0./s1
InChIKeyBUBUNZWLLDVTRO-OULXEKPRSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride (CID 136584770) is methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CNC[C@H]1c1ccsc1.Cl.
What is the InChIKey of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is BUBUNZWLLDVTRO-OULXEKPRSA-N. The full InChI is InChI=1S/C10H13NO2S.ClH/c1-13-10(12)9-5-11-4-8(9)7-2-3-14-6-7;/h2-3,6,8-9,11H,4-5H2,1H3;1H/t8-,9+;/m0./s1.
What are the key properties of methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-thiophen-3-ylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 136584770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).