tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C17H25FN2O2 — CID 103652637

IUPACtert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1cccc(F)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(20)12-19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3
InChIKeyPDKGHAXXVCTFLB-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 103652637) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID103652637
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1cccc(F)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(20)12-19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3
InChIKeyPDKGHAXXVCTFLB-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.31
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
(S)-tert-butyl 2-(4-(((R)-1-((4-fluorobenzyl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16402456
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
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 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 103652637) is tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCc1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is PDKGHAXXVCTFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(20)12-19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103652637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).