[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride

C11H14ClNO2 — CID 11160510

IUPAC[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
SMILESO=C(O[C@H]1CC[NH2+]C1)c1ccccc1.[Cl-]
InChIInChI=1S/C11H13NO2.ClH/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10;/h1-5,10,12H,6-8H2;1H/t10-;/m0./s1
InChIKeyJLKXFQSVFVZLFI-PPHPATTJSA-N
MW227.69 g/mol
LogP-2.82
Rot. Bonds2

About [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride

[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride (PubChem CID 11160510) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride.

Molecular Properties

Compound Name[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
PubChem CID11160510
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
SMILESO=C(O[C@H]1CC[NH2+]C1)c1ccccc1.[Cl-]
InChIInChI=1S/C11H13NO2.ClH/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10;/h1-5,10,12H,6-8H2;1H/t10-;/m0./s1
InChIKeyJLKXFQSVFVZLFI-PPHPATTJSA-N
XLogP-2.82
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride?
The IUPAC name of [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride (CID 11160510) is [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride.
What is the SMILES notation for [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride?
The canonical SMILES for [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride is O=C(O[C@H]1CC[NH2+]C1)c1ccccc1.[Cl-].
What is the InChIKey of [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride?
The InChIKey is JLKXFQSVFVZLFI-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10;/h1-5,10,12H,6-8H2;1H/t10-;/m0./s1.
What are the key properties of [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride?
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride has a molecular weight of 227.69 g/mol, XLogP of -2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride is sourced from PubChem (CID 11160510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).