tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate

C12H19N3O2 — CID 96536772

IUPACtert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cccn2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-8-5-10(9-14)15-7-4-6-13-15/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyLZSHUYYAHVGCGT-JTQLQIEISA-N
MW237.30 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate (PubChem CID 96536772) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
PubChem CID96536772
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cccn2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-8-5-10(9-14)15-7-4-6-13-15/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyLZSHUYYAHVGCGT-JTQLQIEISA-N
XLogP2.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
CID 19005932
tert-butyl 3-amino-4-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 155896845
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate (CID 96536772) is tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2cccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate?
The InChIKey is LZSHUYYAHVGCGT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-8-5-10(9-14)15-7-4-6-13-15/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 96536772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).