1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate

C25H33NO6 — CID 4909620

IUPAC1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate
SMILESCCCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C25H33NO6/c1-6-7-8-18-15-21(27)31-22-16(2)20(10-9-19(18)22)30-23(28)17-11-13-26(14-12-17)24(29)32-25(3,4)5/h9-10,15,17H,6-8,11-14H2,1-5H3
InChIKeyGNVLITCQSAQWHO-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.00
Rot. Bonds5

About 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate (PubChem CID 4909620) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate
PubChem CID4909620
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate
SMILESCCCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C25H33NO6/c1-6-7-8-18-15-21(27)31-22-16(2)20(10-9-19(18)22)30-23(28)17-11-13-26(14-12-17)24(29)32-25(3,4)5/h9-10,15,17H,6-8,11-14H2,1-5H3
InChIKeyGNVLITCQSAQWHO-UHFFFAOYSA-N
XLogP5.00
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 55.00
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

1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
CID 4909483
tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 68922233
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
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
(8-methyl-2-oxo-4-propylchromen-7-yl) furan-2-carboxylate
CID 906606
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
N-[3-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42235304
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate (CID 4909620) is 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate is CCCCc1cc(=O)oc2c(C)c(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate?
The InChIKey is GNVLITCQSAQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6/c1-6-7-8-18-15-21(27)31-22-16(2)20(10-9-19(18)22)30-23(28)17-11-13-26(14-12-17)24(29)32-25(3,4)5/h9-10,15,17H,6-8,11-14H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(4-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate has a molecular weight of 443.54 g/mol, XLogP of 5.00, 5 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-butyl-8-methyl-2-oxochromen-7-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 4909620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).