tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate

C16H23FN2O2 — CID 58483857

IUPACtert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNc1cccc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-5-8-14(19)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,14,18H,5,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyJAUWMCYQJHYODV-CQSZACIVSA-N
MW294.37 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 58483857) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID58483857
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNc1cccc(F)c1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-5-8-14(19)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,14,18H,5,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyJAUWMCYQJHYODV-CQSZACIVSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate (CID 58483857) is tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1cccc(F)c1.
What is the InChIKey of tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JAUWMCYQJHYODV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-5-8-14(19)11-18-13-7-4-6-12(17)10-13/h4,6-7,10,14,18H,5,8-9,11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58483857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).