tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate

C15H25N3O2 — CID 115537639

IUPACtert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCn1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H25N3O2/c1-5-18-11-12(9-16-18)10-17-8-6-7-13(17)14(19)20-15(2,3)4/h9,11,13H,5-8,10H2,1-4H3/t13-/m1/s1
InChIKeyJPXORALANNEHLR-CYBMUJFWSA-N
MW279.38 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115537639) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID115537639
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCn1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H25N3O2/c1-5-18-11-12(9-16-18)10-17-8-6-7-13(17)14(19)20-15(2,3)4/h9,11,13H,5-8,10H2,1-4H3/t13-/m1/s1
InChIKeyJPXORALANNEHLR-CYBMUJFWSA-N
XLogP2.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate (CID 115537639) is tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate is CCn1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JPXORALANNEHLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-18-11-12(9-16-18)10-17-8-6-7-13(17)14(19)20-15(2,3)4/h9,11,13H,5-8,10H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).