(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C13H19N3O — CID 10376704

IUPAC(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C
InChIInChI=1S/C13H19N3O/c1-5-10-6-7-11(8-14)16(10)12(17)9-15-13(2,3)4/h1,10-11,15H,6-7,9H2,2-4H3/t10-,11-/m0/s1
InChIKeyAYFKPVVQCFNFFY-QWRGUYRKSA-N
MW233.31 g/mol
LogP0.89
Rot. Bonds2

About (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10376704) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10376704
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C
InChIInChI=1S/C13H19N3O/c1-5-10-6-7-11(8-14)16(10)12(17)9-15-13(2,3)4/h1,10-11,15H,6-7,9H2,2-4H3/t10-,11-/m0/s1
InChIKeyAYFKPVVQCFNFFY-QWRGUYRKSA-N
XLogP0.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10376704) is (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C.
What is the InChIKey of (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is AYFKPVVQCFNFFY-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N3O/c1-5-10-6-7-11(8-14)16(10)12(17)9-15-13(2,3)4/h1,10-11,15H,6-7,9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-(tert-butylamino)acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10376704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).