tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate

C12H19N3O3 — CID 11514361

IUPACtert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-8-4-5-9(15)10(16)14-7-6-13/h9H,4-5,7-8H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyYXVFWKGVALYAGR-VIFPVBQESA-N
MW253.30 g/mol
LogP1.03
Rot. Bonds2

About tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 11514361) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID11514361
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-8-4-5-9(15)10(16)14-7-6-13/h9H,4-5,7-8H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyYXVFWKGVALYAGR-VIFPVBQESA-N
XLogP1.03
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate (CID 11514361) is tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is YXVFWKGVALYAGR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-8-4-5-9(15)10(16)14-7-6-13/h9H,4-5,7-8H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11514361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).