tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate

C16H24FN3O2 — CID 68988251

IUPACtert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cc2F)C1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)14-5-4-12(18)8-13(14)17/h4-5,8,11H,6-7,9-10,18H2,1-3H3,(H,19,21)
InChIKeyYTUXKFIJYFQAFW-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 68988251) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID68988251
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cc2F)C1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)14-5-4-12(18)8-13(14)17/h4-5,8,11H,6-7,9-10,18H2,1-3H3,(H,19,21)
InChIKeyYTUXKFIJYFQAFW-UHFFFAOYSA-N
XLogP2.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
CID 157248254
tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 90808878
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[(3S)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methyl]carbamate
CID 58464892
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate (CID 68988251) is tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(N)cc2F)C1.
What is the InChIKey of tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is YTUXKFIJYFQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)14-5-4-12(18)8-13(14)17/h4-5,8,11H,6-7,9-10,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 309.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).