tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate

C12H19ClN2O2 — CID 86328278

IUPACtert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCl
InChIInChI=1S/C12H19ClN2O2/c1-11(2,3)17-10(16)15-8-4-5-12(15,9-14)6-7-13/h4-8H2,1-3H3/t12-/m1/s1
InChIKeyHYQLUBITXSSPQS-GFCCVEGCSA-N
MW258.75 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate (PubChem CID 86328278) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
PubChem CID86328278
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Nametert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCl
InChIInChI=1S/C12H19ClN2O2/c1-11(2,3)17-10(16)15-8-4-5-12(15,9-14)6-7-13/h4-8H2,1-3H3/t12-/m1/s1
InChIKeyHYQLUBITXSSPQS-GFCCVEGCSA-N
XLogP2.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
CID 124566654
1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
CID 102530085
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
CID 164521525
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 146109196
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate (CID 86328278) is tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCl.
What is the InChIKey of tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate?
The InChIKey is HYQLUBITXSSPQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-11(2,3)17-10(16)15-8-4-5-12(15,9-14)6-7-13/h4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate has a molecular weight of 258.75 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 86328278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).