tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate

C12H19FN4O2 — CID 139316291

IUPACtert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](n2cc(N)cn2)C1
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)16-6-9(13)10(7-16)17-5-8(14)4-15-17/h4-5,9-10H,6-7,14H2,1-3H3/t9-,10+/m1/s1
InChIKeyZRUKUGNUZKKKRJ-ZJUUUORDSA-N
MW270.31 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 139316291) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID139316291
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Nametert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](n2cc(N)cn2)C1
InChIInChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)16-6-9(13)10(7-16)17-5-8(14)4-15-17/h4-5,9-10H,6-7,14H2,1-3H3/t9-,10+/m1/s1
InChIKeyZRUKUGNUZKKKRJ-ZJUUUORDSA-N
XLogP1.60
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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rac-tert-butyl N-[(3R,4S)-4-(4-amino-1H-pyrazol-1-yl)oxolan-3-yl]carbamate
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tert-Butyl 3-(4-amino-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
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tert-butyl (3-(4-amino-1H-pyrazol-1-yl)propyl)carbamate
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tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 126829238
tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate
CID 164640236
tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 70980704
Tert-butyl 3-fluoro-4-(4-iodopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 89814846
Tert-butyl 4,4-difluoro-2-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 89816205
tert-Butyl (1-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 99982837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate (CID 139316291) is tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](n2cc(N)cn2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZRUKUGNUZKKKRJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-12(2,3)19-11(18)16-6-9(13)10(7-16)17-5-8(14)4-15-17/h4-5,9-10H,6-7,14H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(4-aminopyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 139316291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).