tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate

C13H19N3O3 — CID 81004208

IUPACtert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)10-5-4-8-16(10)11(17)9-6-7-14-15-9/h6-7,10H,4-5,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyPRGQGXFRFHMCCR-JTQLQIEISA-N
MW265.31 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 81004208) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID81004208
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)10-5-4-8-16(10)11(17)9-6-7-14-15-9/h6-7,10H,4-5,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyPRGQGXFRFHMCCR-JTQLQIEISA-N
XLogP1.36
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl (2R)-1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 81000153
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl (2S)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999348
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl (2R)-1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 81004208) is tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccn[nH]1.
What is the InChIKey of tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PRGQGXFRFHMCCR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)10-5-4-8-16(10)11(17)9-6-7-14-15-9/h6-7,10H,4-5,8H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81004208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).