(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate

C12H18N2O4 — CID 174934735

IUPAC(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate
SMILESCN1C(C#N)CCC1C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)17-10(15)9-6-5-8(7-13)14(9)4/h8-9H,5-6H2,1-4H3
InChIKeyKGKZDEAKKDDTHN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.45
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate

(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate (PubChem CID 174934735) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate
PubChem CID174934735
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate
SMILESCN1C(C#N)CCC1C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)17-10(15)9-6-5-8(7-13)14(9)4/h8-9H,5-6H2,1-4H3
InChIKeyKGKZDEAKKDDTHN-UHFFFAOYSA-N
XLogP1.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate (CID 174934735) is (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate is CN1C(C#N)CCC1C(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate?
The InChIKey is KGKZDEAKKDDTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)17-10(15)9-6-5-8(7-13)14(9)4/h8-9H,5-6H2,1-4H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174934735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).