tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate

C11H16N2O3 — CID 130156507

IUPACtert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)C#N
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-4-5-8(13)9(14)7-12/h8H,4-6H2,1-3H3
InChIKeyNZYPLCSCGYGUAD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate

tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate (PubChem CID 130156507) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
PubChem CID130156507
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)C#N
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-4-5-8(13)9(14)7-12/h8H,4-6H2,1-3H3
InChIKeyNZYPLCSCGYGUAD-UHFFFAOYSA-N
XLogP1.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-trimethylsilylprop-2-ynoyl)pyrrolidine-1-carboxylate
CID 59650712
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
sodium tris[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy]boranuide
CID 23679383
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate (CID 130156507) is tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)C#N.
What is the InChIKey of tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate?
The InChIKey is NZYPLCSCGYGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-4-5-8(13)9(14)7-12/h8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate?
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130156507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).