methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate

C17H17NO5 — CID 2235340

IUPACmethyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C17H17NO5/c1-22-16(20)11-6-8-18(9-7-11)15(19)13-10-12-4-2-3-5-14(12)23-17(13)21/h2-5,10-11H,6-9H2,1H3
InChIKeySVGHNFFSCWKXDJ-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.82
Rot. Bonds2

About methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate

methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate (PubChem CID 2235340) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate
PubChem CID2235340
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C17H17NO5/c1-22-16(20)11-6-8-18(9-7-11)15(19)13-10-12-4-2-3-5-14(12)23-17(13)21/h2-5,10-11H,6-9H2,1H3
InChIKeySVGHNFFSCWKXDJ-UHFFFAOYSA-N
XLogP1.82
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.82
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 methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate (CID 2235340) is methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is SVGHNFFSCWKXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16(20)11-6-8-18(9-7-11)15(19)13-10-12-4-2-3-5-14(12)23-17(13)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate?
methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxochromene-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2235340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).