(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C13H16N2O3 — CID 124748673

IUPAC(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1
InChIInChI=1S/C13H16N2O3/c1-2-17-10-5-9(6-14-7-10)13(16)15-4-3-11-12(8-15)18-11/h5-7,11-12H,2-4,8H2,1H3/t11-,12+/m0/s1
InChIKeyYVINNRWSOAZNDM-NWDGAFQWSA-N
MW248.28 g/mol
LogP1.09
Rot. Bonds3

About (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 124748673) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID124748673
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1
InChIInChI=1S/C13H16N2O3/c1-2-17-10-5-9(6-14-7-10)13(16)15-4-3-11-12(8-15)18-11/h5-7,11-12H,2-4,8H2,1H3/t11-,12+/m0/s1
InChIKeyYVINNRWSOAZNDM-NWDGAFQWSA-N
XLogP1.09
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Related Compounds

[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
N-(4-ethoxyphenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103251
2-cyclopropyl-1-(5-ethoxy-3-pyridinyl)-2-methoxyethanone
CID 116709078
(5-ethoxy-3-pyridinyl)-(2-methylcyclopentyl)methanone
CID 107187365
2-(cyclopropylamino)-1-(5-ethoxy-3-pyridinyl)ethanone
CID 116555212
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 112625849
3-cyclopentyl-1-(5-ethoxy-3-pyridinyl)propan-1-one
CID 115793861
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
(4-amino-3-ethylpiperidin-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 81458199

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 124748673) is (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CCOc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1.
What is the InChIKey of (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is YVINNRWSOAZNDM-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-17-10-5-9(6-14-7-10)13(16)15-4-3-11-12(8-15)18-11/h5-7,11-12H,2-4,8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 248.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-3-pyridinyl)-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 124748673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).