tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate

C17H26FN3O2 — CID 107092697

IUPACtert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1ccncc1F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26FN3O2/c1-5-20-15(13-6-8-19-10-14(13)18)12-7-9-21(11-12)16(22)23-17(2,3)4/h6,8,10,12,15,20H,5,7,9,11H2,1-4H3
InChIKeyOVSZFGKOCBVDQV-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092697) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092697
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nametert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCCNC(c1ccncc1F)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26FN3O2/c1-5-20-15(13-6-8-19-10-14(13)18)12-7-9-21(11-12)16(22)23-17(2,3)4/h6,8,10,12,15,20H,5,7,9,11H2,1-4H3
InChIKeyOVSZFGKOCBVDQV-UHFFFAOYSA-N
XLogP3.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-[(3-bromofuran-2-yl)-(ethylamino)methyl]pyrrolidine-1-carboxylate
CID 107092436
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[1-(ethylamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092517
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-[(3-methoxypyrazin-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092671
tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092239
tert-butyl 3-[methylamino-(2-propylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092403
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092337
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate (CID 107092697) is tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate is CCNC(c1ccncc1F)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OVSZFGKOCBVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-5-20-15(13-6-8-19-10-14(13)18)12-7-9-21(11-12)16(22)23-17(2,3)4/h6,8,10,12,15,20H,5,7,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).