tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate

C16H23FN2O2 — CID 118006850

IUPACtert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(NCc2ccccc2)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyJIBRMBLEPBDUEI-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118006850) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
PubChem CID118006850
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(NCc2ccccc2)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyJIBRMBLEPBDUEI-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713
2-[[2-(cyclopentylamino)-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 9363380
N-(1-phenylethyl)-2-(pyrrolidin-1-yl)acetamide
CID 17379650
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
(S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carbamate
CID 24962988
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid methyl ester
CID 25195291
isopropyl (2S,4R)-2-{[(2,5-difluorobenzyl)amino]methyl}-4-mercaptopyrrolidine-1-carboxylate
CID 44400838
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate (CID 118006850) is tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(NCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is JIBRMBLEPBDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118006850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).