1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate

C25H27NO6 — CID 4909483

IUPAC1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
SMILESCc1c(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C25H27NO6/c1-15-20(10-9-18-17-7-5-6-8-19(17)23(28)31-21(15)18)30-22(27)16-11-13-26(14-12-16)24(29)32-25(2,3)4/h5-10,16H,11-14H2,1-4H3
InChIKeyYOOQHLKLQMXNCN-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.81
Rot. Bonds2

About 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate (PubChem CID 4909483) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
PubChem CID4909483
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
SMILESCc1c(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C25H27NO6/c1-15-20(10-9-18-17-7-5-6-8-19(17)23(28)31-21(15)18)30-22(27)16-11-13-26(14-12-16)24(29)32-25(2,3)4/h5-10,16H,11-14H2,1-4H3
InChIKeyYOOQHLKLQMXNCN-UHFFFAOYSA-N
XLogP4.81
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate
CID 4909620
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate
CID 4910044
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
tert-butyl 4-(2-benzofuran-1-carbonyl)piperidine-1-carboxylate
CID 141001592
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]piperidine-1-carboxylate
CID 60560484
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
1-O-tert-butyl 4-O-[4-[(2-methoxybenzoyl)amino]phenyl] piperidine-1,4-dicarboxylate
CID 46635792

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate (CID 4909483) is 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate is Cc1c(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate?
The InChIKey is YOOQHLKLQMXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15-20(10-9-18-17-7-5-6-8-19(17)23(28)31-21(15)18)30-22(27)16-11-13-26(14-12-16)24(29)32-25(2,3)4/h5-10,16H,11-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 4909483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).