(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate

C18H18NO4+ — CID 134865958

IUPAC(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate
SMILESO=C(OC1C[NH2+]CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(13-7-3-1-4-8-13)22-15-11-19-12-16(15)23-18(21)14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2/p+1
InChIKeyHAAQFGYDSSRHAM-UHFFFAOYSA-O
MW312.35 g/mol
LogP1.01
Rot. Bonds4

About (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate

(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate (PubChem CID 134865958) has the molecular formula C18H18NO4+ and a molecular weight of 312.35 g/mol. Its IUPAC name is (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate
PubChem CID134865958
Molecular FormulaC18H18NO4+
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate
SMILESO=C(OC1C[NH2+]CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(13-7-3-1-4-8-13)22-15-11-19-12-16(15)23-18(21)14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2/p+1
InChIKeyHAAQFGYDSSRHAM-UHFFFAOYSA-O
XLogP1.01
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Hexylcaine
CID 10770
Hexylcaine Hydrochloride
CID 102426
Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
[(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
Elucaine
CID 32331
Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 10105296
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Hydroxy-3-(propan-2-ylamino)propyl] benzoate
CID 20240644
8-Azabicyclo[3.2.1]octan-3-yl benzoate
CID 176928

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate?
The IUPAC name of (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate (CID 134865958) is (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate.
What is the SMILES notation for (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate?
The canonical SMILES for (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate is O=C(OC1C[NH2+]CC1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate?
The InChIKey is HAAQFGYDSSRHAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17NO4/c20-17(13-7-3-1-4-8-13)22-15-11-19-12-16(15)23-18(21)14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2/p+1.
What are the key properties of (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate?
(4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate has a molecular weight of 312.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxypyrrolidin-1-ium-3-yl) benzoate is sourced from PubChem (CID 134865958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).