(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide

C13H22N2O2 — CID 99615430

IUPAC(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)N(CC)CC(C)C#N
InChIInChI=1S/C13H22N2O2/c1-5-7-8-17-12(4)13(16)15(6-2)10-11(3)9-14/h5,11-12H,1,6-8,10H2,2-4H3/t11?,12-/m0/s1
InChIKeyAHZDEFXCKZLNCZ-KIYNQFGBSA-N
MW238.33 g/mol
LogP1.98
Rot. Bonds8

About (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide

(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide (PubChem CID 99615430) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide
PubChem CID99615430
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)N(CC)CC(C)C#N
InChIInChI=1S/C13H22N2O2/c1-5-7-8-17-12(4)13(16)15(6-2)10-11(3)9-14/h5,11-12H,1,6-8,10H2,2-4H3/t11?,12-/m0/s1
InChIKeyAHZDEFXCKZLNCZ-KIYNQFGBSA-N
XLogP1.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide (CID 99615430) is (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide is C=CCCO[C@@H](C)C(=O)N(CC)CC(C)C#N.
What is the InChIKey of (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide?
The InChIKey is AHZDEFXCKZLNCZ-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-7-8-17-12(4)13(16)15(6-2)10-11(3)9-14/h5,11-12H,1,6-8,10H2,2-4H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide?
(2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide has a molecular weight of 238.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-[(2R)-2-cyanopropyl]-N-ethylpropanamide is sourced from PubChem (CID 99615430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).