1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride

C14H19ClFNO2 — CID 23724357

IUPAC1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride
SMILESCC(CN1CCCC1)OC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-11(10-16-7-2-3-8-16)18-14(17)12-5-4-6-13(15)9-12;/h4-6,9,11H,2-3,7-8,10H2,1H3;1H
InChIKeyBWKYSPUXWFVFIG-UHFFFAOYSA-N
MW287.76 g/mol
LogP2.89
Rot. Bonds4

About 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride

1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride (PubChem CID 23724357) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride
PubChem CID23724357
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride
SMILESCC(CN1CCCC1)OC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-11(10-16-7-2-3-8-16)18-14(17)12-5-4-6-13(15)9-12;/h4-6,9,11H,2-3,7-8,10H2,1H3;1H
InChIKeyBWKYSPUXWFVFIG-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride (CID 23724357) is 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride is CC(CN1CCCC1)OC(=O)c1cccc(F)c1.Cl.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride?
The InChIKey is BWKYSPUXWFVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.ClH/c1-11(10-16-7-2-3-8-16)18-14(17)12-5-4-6-13(15)9-12;/h4-6,9,11H,2-3,7-8,10H2,1H3;1H.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride?
1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride has a molecular weight of 287.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 23724357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).