ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate

C18H19BrN2O5 — CID 3590516

IUPACethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C18H19BrN2O5/c1-2-25-18(24)21-7-5-13(6-8-21)20-16(22)14-10-11-9-12(19)3-4-15(11)26-17(14)23/h3-4,9-10,13H,2,5-8H2,1H3,(H,20,22)
InChIKeyLVQLRPMBPYRDHI-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.91
Rot. Bonds3

About ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 3590516) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID3590516
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Nameethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C18H19BrN2O5/c1-2-25-18(24)21-7-5-13(6-8-21)20-16(22)14-10-11-9-12(19)3-4-15(11)26-17(14)23/h3-4,9-10,13H,2,5-8H2,1H3,(H,20,22)
InChIKeyLVQLRPMBPYRDHI-UHFFFAOYSA-N
XLogP2.91
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate (CID 3590516) is ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc3cc(Br)ccc3oc2=O)CC1.
What is the InChIKey of ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is LVQLRPMBPYRDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-2-25-18(24)21-7-5-13(6-8-21)20-16(22)14-10-11-9-12(19)3-4-15(11)26-17(14)23/h3-4,9-10,13H,2,5-8H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 3590516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).