benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate

C13H16FNO2 — CID 22977749

IUPACbenzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-10-7-12(14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyHFVNXIWLDRMEIZ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.76
Rot. Bonds2

About benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate

benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 22977749) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID22977749
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namebenzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-10-7-12(14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyHFVNXIWLDRMEIZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate (CID 22977749) is benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate is CC1CC(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is HFVNXIWLDRMEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10-7-12(14)8-15(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate?
benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22977749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).