tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate

C23H30N2O5 — CID 164580364

IUPACtert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1C(C)(C)C
InChIInChI=1S/C23H30N2O5/c1-22(2,3)18-14-24(11-12-25(18)21(28)30-23(4,5)6)19(26)16-13-15-9-7-8-10-17(15)29-20(16)27/h7-10,13,18H,11-12,14H2,1-6H3
InChIKeyZJGVGMKTMQUEOZ-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.90
Rot. Bonds1

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

tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 164580364) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
PubChem CID164580364
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1C(C)(C)C
InChIInChI=1S/C23H30N2O5/c1-22(2,3)18-14-24(11-12-25(18)21(28)30-23(4,5)6)19(26)16-13-15-9-7-8-10-17(15)29-20(16)27/h7-10,13,18H,11-12,14H2,1-6H3
InChIKeyZJGVGMKTMQUEOZ-UHFFFAOYSA-N
XLogP3.90
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.90
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

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
CID 51116269
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
3-(2-phenylmorpholine-4-carbonyl)chromen-2-one
CID 16894693
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-(2-methyl-4-phenylpiperazine-1-carbonyl)chromen-2-one
CID 110741146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate (CID 164580364) is tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is ZJGVGMKTMQUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-22(2,3)18-14-24(11-12-25(18)21(28)30-23(4,5)6)19(26)16-13-15-9-7-8-10-17(15)29-20(16)27/h7-10,13,18H,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 164580364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).