(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide

C18H26N2O3 — CID 129401802

IUPAC(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide
SMILESCCO[C@H]1C[C@](O)(CNC(=O)/C=C/c2cncc(C)c2)C1(C)C
InChIInChI=1S/C18H26N2O3/c1-5-23-15-9-18(22,17(15,3)4)12-20-16(21)7-6-14-8-13(2)10-19-11-14/h6-8,10-11,15,22H,5,9,12H2,1-4H3,(H,20,21)/b7-6+/t15-,18-/m0/s1
InChIKeyKEUIETOVZXHVAI-MLCBILRFSA-N
MW318.42 g/mol
LogP2.09
Rot. Bonds6

About (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide

(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 129401802) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide
PubChem CID129401802
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide
SMILESCCO[C@H]1C[C@](O)(CNC(=O)/C=C/c2cncc(C)c2)C1(C)C
InChIInChI=1S/C18H26N2O3/c1-5-23-15-9-18(22,17(15,3)4)12-20-16(21)7-6-14-8-13(2)10-19-11-14/h6-8,10-11,15,22H,5,9,12H2,1-4H3,(H,20,21)/b7-6+/t15-,18-/m0/s1
InChIKeyKEUIETOVZXHVAI-MLCBILRFSA-N
XLogP2.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide (CID 129401802) is (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide is CCO[C@H]1C[C@](O)(CNC(=O)/C=C/c2cncc(C)c2)C1(C)C.
What is the InChIKey of (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is KEUIETOVZXHVAI-MLCBILRFSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-23-15-9-18(22,17(15,3)4)12-20-16(21)7-6-14-8-13(2)10-19-11-14/h6-8,10-11,15,22H,5,9,12H2,1-4H3,(H,20,21)/b7-6+/t15-,18-/m0/s1.
What are the key properties of (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide?
(E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-3-(5-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 129401802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).