tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C13H19FN4O2 — CID 66519824

IUPACtert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cn2)C1
InChIInChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)18-5-4-10(8-18)17-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyWWORVPHFHDKDJV-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 66519824) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID66519824
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cn2)C1
InChIInChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)18-5-4-10(8-18)17-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyWWORVPHFHDKDJV-UHFFFAOYSA-N
XLogP2.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
3-[2-[[(1S)-1-cyclopropylethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
CID 89490029
3-(2-{[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]amino}ethyl)-1,3-oxazolidin-2-one
CID 72906073
3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72908687
(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-[1-(5-aminopyrimidin-2-yl)ethyl]carbamate
CID 170912230
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
N-(1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}pyrrolidin-3-YL)acetamide
CID 77097348
methyl (3S)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 96455645
tert-butyl N-[[(2R)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 66519824) is tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WWORVPHFHDKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-13(2,3)20-12(19)18-5-4-10(8-18)17-11-15-6-9(14)7-16-11/h6-7,10H,4-5,8H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66519824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).