[(3S)-pyrrolidin-3-yl] benzoate

C11H13NO2 — CID 11160511

IUPAC[(3S)-pyrrolidin-3-yl] benzoate
SMILESO=C(O[C@H]1CCNC1)c1ccccc1
InChIInChI=1S/C11H13NO2/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10/h1-5,10,12H,6-8H2/t10-/m0/s1
InChIKeyRSCLTAHCZHPGHS-JTQLQIEISA-N
MW191.23 g/mol
LogP1.21
Rot. Bonds2

About [(3S)-pyrrolidin-3-yl] benzoate

[(3S)-pyrrolidin-3-yl] benzoate (PubChem CID 11160511) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl] benzoate
PubChem CID11160511
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name[(3S)-pyrrolidin-3-yl] benzoate
SMILESO=C(O[C@H]1CCNC1)c1ccccc1
InChIInChI=1S/C11H13NO2/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10/h1-5,10,12H,6-8H2/t10-/m0/s1
InChIKeyRSCLTAHCZHPGHS-JTQLQIEISA-N
XLogP1.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexylcaine
CID 10770
Amylocaine
CID 10767
Meprylcaine
CID 4065
Hexylcaine Hydrochloride
CID 102426
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
2-Dimethylaminoethyl benzoate
CID 75158
[(1r,5s)-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 11458897
4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benzoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 197768
Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 10105296
Benzoylcholine
CID 16632

Frequently Asked Questions

What is the IUPAC name of [(3S)-pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S)-pyrrolidin-3-yl] benzoate (CID 11160511) is [(3S)-pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl] benzoate is O=C(O[C@H]1CCNC1)c1ccccc1.
What is the InChIKey of [(3S)-pyrrolidin-3-yl] benzoate?
The InChIKey is RSCLTAHCZHPGHS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10/h1-5,10,12H,6-8H2/t10-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl] benzoate?
[(3S)-pyrrolidin-3-yl] benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 11160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).