benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate

C18H18FNO2 — CID 130472055

IUPACbenzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H18FNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeyUGFXWOUMSOAFFS-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.95
Rot. Bonds3

About benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate

benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 130472055) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID130472055
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Namebenzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H18FNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeyUGFXWOUMSOAFFS-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 130472055) is benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is UGFXWOUMSOAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2.
What are the key properties of benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130472055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).