tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate

C11H16N2O3 — CID 130067975

IUPACtert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C=O)C1
InChIInChI=1S/C11H16N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h8H,4-5,7H2,1-3H3
InChIKeyHHIQDNSXVWCKGX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate

tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate (PubChem CID 130067975) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
PubChem CID130067975
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C=O)C1
InChIInChI=1S/C11H16N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h8H,4-5,7H2,1-3H3
InChIKeyHHIQDNSXVWCKGX-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl (3S)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637594
tert-butyl (3R)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637593
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
CID 139026711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate (CID 130067975) is tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C=O)C1.
What is the InChIKey of tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate?
The InChIKey is HHIQDNSXVWCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate?
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130067975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).