ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C17H17NO4 — CID 177473457

IUPACethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Oc2ccccc2[C@@H]1c1cccn1C
InChIInChI=1S/C17H17NO4/c1-3-21-16(19)15-14(12-8-6-10-18(12)2)11-7-4-5-9-13(11)22-17(15)20/h4-10,14-15H,3H2,1-2H3/t14-,15+/m1/s1
InChIKeyWUWKTPAQXFSCIB-CABCVRRESA-N
MW299.33 g/mol
LogP2.26
Rot. Bonds3

About ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 177473457) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID177473457
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nameethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Oc2ccccc2[C@@H]1c1cccn1C
InChIInChI=1S/C17H17NO4/c1-3-21-16(19)15-14(12-8-6-10-18(12)2)11-7-4-5-9-13(11)22-17(15)20/h4-10,14-15H,3H2,1-2H3/t14-,15+/m1/s1
InChIKeyWUWKTPAQXFSCIB-CABCVRRESA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 177473457) is ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is CCOC(=O)[C@H]1C(=O)Oc2ccccc2[C@@H]1c1cccn1C.
What is the InChIKey of ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is WUWKTPAQXFSCIB-CABCVRRESA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-21-16(19)15-14(12-8-6-10-18(12)2)11-7-4-5-9-13(11)22-17(15)20/h4-10,14-15H,3H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 177473457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).