ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate

C15H17ClN2O4 — CID 148545917

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCOC1)=C(O)c1cccnc1Cl
InChIInChI=1S/C15H17ClN2O4/c1-2-22-15(20)12(8-18-10-5-7-21-9-10)13(19)11-4-3-6-17-14(11)16/h3-4,6,8,10,19H,2,5,7,9H2,1H3/b13-12?,18-8+/t10-/m1/s1
InChIKeyWLGSJTWVGFOXSV-XDKKUMPTSA-N
MW324.76 g/mol
LogP2.43
Rot. Bonds5

About ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate

ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate (PubChem CID 148545917) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
PubChem CID148545917
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCOC1)=C(O)c1cccnc1Cl
InChIInChI=1S/C15H17ClN2O4/c1-2-22-15(20)12(8-18-10-5-7-21-9-10)13(19)11-4-3-6-17-14(11)16/h3-4,6,8,10,19H,2,5,7,9H2,1H3/b13-12?,18-8+/t10-/m1/s1
InChIKeyWLGSJTWVGFOXSV-XDKKUMPTSA-N
XLogP2.43
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate (CID 148545917) is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/[C@@H]1CCOC1)=C(O)c1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate?
The InChIKey is WLGSJTWVGFOXSV-XDKKUMPTSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-2-22-15(20)12(8-18-10-5-7-21-9-10)13(19)11-4-3-6-17-14(11)16/h3-4,6,8,10,19H,2,5,7,9H2,1H3/b13-12?,18-8+/t10-/m1/s1.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate?
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate has a molecular weight of 324.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate is sourced from PubChem (CID 148545917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).