methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate

C19H18ClNO4 — CID 154706445

IUPACmethyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1
InChIInChI=1S/C19H18ClNO4/c1-24-19(23)17-16(22)10-15(9-12-4-2-6-14(20)8-12)25-18(17)13-5-3-7-21-11-13/h2-8,11,15,17-18H,9-10H2,1H3/t15-,17?,18-/m0/s1
InChIKeyGOEPDBYXIACFMZ-YKOWGRMDSA-N
MW359.81 g/mol
LogP3.17
Rot. Bonds4

About methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate

methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate (PubChem CID 154706445) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate
PubChem CID154706445
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1
InChIInChI=1S/C19H18ClNO4/c1-24-19(23)17-16(22)10-15(9-12-4-2-6-14(20)8-12)25-18(17)13-5-3-7-21-11-13/h2-8,11,15,17-18H,9-10H2,1H3/t15-,17?,18-/m0/s1
InChIKeyGOEPDBYXIACFMZ-YKOWGRMDSA-N
XLogP3.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate?
The IUPAC name of methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate (CID 154706445) is methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate.
What is the SMILES notation for methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate?
The canonical SMILES for methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate is COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1.
What is the InChIKey of methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate?
The InChIKey is GOEPDBYXIACFMZ-YKOWGRMDSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-24-19(23)17-16(22)10-15(9-12-4-2-6-14(20)8-12)25-18(17)13-5-3-7-21-11-13/h2-8,11,15,17-18H,9-10H2,1H3/t15-,17?,18-/m0/s1.
What are the key properties of methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate?
methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate is sourced from PubChem (CID 154706445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).