benzyl 3-fluoropyrrolidine-1-carboxylate

C12H14FNO2 — CID 15197577

IUPACbenzyl 3-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)C1
InChIInChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyDGQYMNWQXVFIBE-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.37
Rot. Bonds2

About benzyl 3-fluoropyrrolidine-1-carboxylate

benzyl 3-fluoropyrrolidine-1-carboxylate (PubChem CID 15197577) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is benzyl 3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoropyrrolidine-1-carboxylate
PubChem CID15197577
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namebenzyl 3-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)C1
InChIInChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyDGQYMNWQXVFIBE-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoropyrrolidine-1-carboxylate (CID 15197577) is benzyl 3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)C1.
What is the InChIKey of benzyl 3-fluoropyrrolidine-1-carboxylate?
The InChIKey is DGQYMNWQXVFIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of benzyl 3-fluoropyrrolidine-1-carboxylate?
benzyl 3-fluoropyrrolidine-1-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 15197577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).