tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate

C13H21ClN2O2 — CID 124580118

IUPACtert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCCl
InChIInChI=1S/C13H21ClN2O2/c1-12(2,3)18-11(17)16-9-5-7-13(16,10-15)6-4-8-14/h4-9H2,1-3H3/t13-/m0/s1
InChIKeyFZLLKOINPCAUIK-ZDUSSCGKSA-N
MW272.78 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate

tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate (PubChem CID 124580118) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
PubChem CID124580118
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Nametert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCCl
InChIInChI=1S/C13H21ClN2O2/c1-12(2,3)18-11(17)16-9-5-7-13(16,10-15)6-4-8-14/h4-9H2,1-3H3/t13-/m0/s1
InChIKeyFZLLKOINPCAUIK-ZDUSSCGKSA-N
XLogP3.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.30
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-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
CID 164521525
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
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 (2R,6R)-2-cyano-2-ethyl-6-methylpiperidine-1-carboxylate
CID 102209671
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
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-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate (CID 124580118) is tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]1(C#N)CCCCl.
What is the InChIKey of tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate?
The InChIKey is FZLLKOINPCAUIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-12(2,3)18-11(17)16-9-5-7-13(16,10-15)6-4-8-14/h4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate has a molecular weight of 272.78 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 124580118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).