1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate

C25H31NO6 — CID 4910044

IUPAC1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate
SMILESCc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C25H31NO6/c1-15-13-19(21-17-7-5-6-8-18(17)23(28)31-20(21)14-15)30-22(27)16-9-11-26(12-10-16)24(29)32-25(2,3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyJOEIMPLWKHJURK-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.53
Rot. Bonds2

About 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate (PubChem CID 4910044) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate
PubChem CID4910044
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate
SMILESCc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C25H31NO6/c1-15-13-19(21-17-7-5-6-8-18(17)23(28)31-20(21)14-15)30-22(27)16-9-11-26(12-10-16)24(29)32-25(2,3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyJOEIMPLWKHJURK-UHFFFAOYSA-N
XLogP4.53
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.53
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'}

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Related Compounds

5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
CID 4909483
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate
CID 4909620
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 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) is 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate is Cc1cc(OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate?
The InChIKey is JOEIMPLWKHJURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-15-13-19(21-17-7-5-6-8-18(17)23(28)31-20(21)14-15)30-22(27)16-9-11-26(12-10-16)24(29)32-25(2,3)4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.53, 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-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 4910044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).