ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate

C18H19NO5 — CID 2980131

IUPACethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C18H19NO5/c1-2-23-17(21)13-7-5-9-19(11-13)16(20)14-10-12-6-3-4-8-15(12)24-18(14)22/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3
InChIKeyOBWMJDCQNZOEOO-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.21
Rot. Bonds3

About ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate

ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate (PubChem CID 2980131) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate
PubChem CID2980131
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C18H19NO5/c1-2-23-17(21)13-7-5-9-19(11-13)16(20)14-10-12-6-3-4-8-15(12)24-18(14)22/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3
InChIKeyOBWMJDCQNZOEOO-UHFFFAOYSA-N
XLogP2.21
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate (CID 2980131) is ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is OBWMJDCQNZOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-23-17(21)13-7-5-9-19(11-13)16(20)14-10-12-6-3-4-8-15(12)24-18(14)22/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3.
What are the key properties of ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate?
ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 2980131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).