tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate

C17H25N3O3 — CID 69417814

IUPACtert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@]1(C(=O)N2CCC[C@H]2C#N)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-5-17(14(21)19-10-6-8-13(19)12-18)9-7-11-20(17)15(22)23-16(2,3)4/h5,13H,1,6-11H2,2-4H3/t13-,17+/m0/s1
InChIKeyCAOANHAPFQFPGX-SUMWQHHRSA-N
MW319.41 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate (PubChem CID 69417814) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
PubChem CID69417814
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=C[C@]1(C(=O)N2CCC[C@H]2C#N)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-5-17(14(21)19-10-6-8-13(19)12-18)9-7-11-20(17)15(22)23-16(2,3)4/h5,13H,1,6-11H2,2-4H3/t13-,17+/m0/s1
InChIKeyCAOANHAPFQFPGX-SUMWQHHRSA-N
XLogP2.46
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate (CID 69417814) is tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate is C=C[C@]1(C(=O)N2CCC[C@H]2C#N)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
The InChIKey is CAOANHAPFQFPGX-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-5-17(14(21)19-10-6-8-13(19)12-18)9-7-11-20(17)15(22)23-16(2,3)4/h5,13H,1,6-11H2,2-4H3/t13-,17+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).