(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide

C14H23N3O — CID 134583673

IUPAC(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC1CC#N
InChIInChI=1S/C14H23N3O/c1-14(2,3)16-13(18)7-5-11-17-10-4-6-12(17)8-9-15/h5,7,12H,4,6,8,10-11H2,1-3H3,(H,16,18)/b7-5+
InChIKeyXWZPWQQIKDQQRD-FNORWQNLSA-N
MW249.36 g/mol
LogP1.84
Rot. Bonds4

About (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide

(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide (PubChem CID 134583673) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide
PubChem CID134583673
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC1CC#N
InChIInChI=1S/C14H23N3O/c1-14(2,3)16-13(18)7-5-11-17-10-4-6-12(17)8-9-15/h5,7,12H,4,6,8,10-11H2,1-3H3,(H,16,18)/b7-5+
InChIKeyXWZPWQQIKDQQRD-FNORWQNLSA-N
XLogP1.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide (CID 134583673) is (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCCC1CC#N.
What is the InChIKey of (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide?
The InChIKey is XWZPWQQIKDQQRD-FNORWQNLSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)16-13(18)7-5-11-17-10-4-6-12(17)8-9-15/h5,7,12H,4,6,8,10-11H2,1-3H3,(H,16,18)/b7-5+.
What are the key properties of (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide?
(E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide has a molecular weight of 249.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-[2-(cyanomethyl)pyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 134583673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).