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

C19H21FN2O2 — CID 83855434

IUPACbenzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESNCC1CCN(C(=O)OCc2ccccc2)C1c1ccccc1F
InChIInChI=1S/C19H21FN2O2/c20-17-9-5-4-8-16(17)18-15(12-21)10-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13,21H2
InChIKeyPRPMLDWCLNQSHU-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.48
Rot. Bonds4

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

benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 83855434) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID83855434
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namebenzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESNCC1CCN(C(=O)OCc2ccccc2)C1c1ccccc1F
InChIInChI=1S/C19H21FN2O2/c20-17-9-5-4-8-16(17)18-15(12-21)10-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13,21H2
InChIKeyPRPMLDWCLNQSHU-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-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
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
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
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
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate (CID 83855434) is benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate is NCC1CCN(C(=O)OCc2ccccc2)C1c1ccccc1F.
What is the InChIKey of benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is PRPMLDWCLNQSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-17-9-5-4-8-16(17)18-15(12-21)10-11-22(18)19(23)24-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13,21H2.
What are the key properties of benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate?
benzyl 3-(aminomethyl)-2-(2-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-(2-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 83855434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).