benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate

C19H21FN2O2 — CID 83855504

IUPACbenzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESNCC1CCN(C(=O)OCc2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C19H21FN2O2/c20-17-8-4-7-15(11-17)18-16(12-21)9-10-22(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13,21H2
InChIKeySFTYYHQNXZKMCL-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.48
Rot. Bonds4

About benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate

benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 83855504) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID83855504
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namebenzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESNCC1CCN(C(=O)OCc2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C19H21FN2O2/c20-17-8-4-7-15(11-17)18-16(12-21)9-10-22(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13,21H2
InChIKeySFTYYHQNXZKMCL-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
CID 88581482
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (CID 83855504) is benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is NCC1CCN(C(=O)OCc2ccccc2)C1c1cccc(F)c1.
What is the InChIKey of benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is SFTYYHQNXZKMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-17-8-4-7-15(11-17)18-16(12-21)9-10-22(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13,21H2.
What are the key properties of benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 83855504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).