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

C16H16N2O5 — CID 110803234

IUPACmethyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C16H16N2O5/c1-22-16(21)18-8-6-17(7-9-18)14(19)12-10-11-4-2-3-5-13(11)23-15(12)20/h2-5,10H,6-9H2,1H3
InChIKeyBMZIGTLBHJRFGH-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.32
Rot. Bonds1

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

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 110803234) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
PubChem CID110803234
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C16H16N2O5/c1-22-16(21)18-8-6-17(7-9-18)14(19)12-10-11-4-2-3-5-13(11)23-15(12)20/h2-5,10H,6-9H2,1H3
InChIKeyBMZIGTLBHJRFGH-UHFFFAOYSA-N
XLogP1.32
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
CID 171906384
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
CID 51116269
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate (CID 110803234) is methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is BMZIGTLBHJRFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-16(21)18-8-6-17(7-9-18)14(19)12-10-11-4-2-3-5-13(11)23-15(12)20/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110803234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).