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

C16H24FN3O2 — CID 68977926

IUPACtert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)c(F)c2)C1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)12-4-5-14(18)13(17)8-12/h4-5,8,11H,6-7,9-10,18H2,1-3H3,(H,19,21)
InChIKeyRLWUTHBFGDCDFH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 68977926) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID68977926
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(N)c(F)c2)C1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)12-4-5-14(18)13(17)8-12/h4-5,8,11H,6-7,9-10,18H2,1-3H3,(H,19,21)
InChIKeyRLWUTHBFGDCDFH-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate (CID 68977926) is tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(N)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[[1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is RLWUTHBFGDCDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)19-9-11-6-7-20(10-11)12-4-5-14(18)13(17)8-12/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-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(4-amino-3-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-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).