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

C14H18FNO2 — CID 3152965

IUPAC1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate
SMILESCC(CN1CCCC1)OC(=O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/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
InChIKeyWNFUXRNHEDEFKR-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.47
Rot. Bonds4

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

1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate (PubChem CID 3152965) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate
PubChem CID3152965
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate
SMILESCC(CN1CCCC1)OC(=O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO2/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
InChIKeyWNFUXRNHEDEFKR-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.47
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?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate (CID 3152965) is 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate is CC(CN1CCCC1)OC(=O)c1cccc(F)c1.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate?
The InChIKey is WNFUXRNHEDEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/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.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate?
1-pyrrolidin-1-ylpropan-2-yl 3-fluorobenzoate has a molecular weight of 251.30 g/mol, XLogP of 2.47, 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 is sourced from PubChem (CID 3152965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).