1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate

C20H24FN3O4 — CID 59551761

IUPAC1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ncnc3cc(F)ccc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24FN3O4/c1-19(2,3)28-18(26)24-9-7-20(8-10-24,17(25)27-4)16-14-6-5-13(21)11-15(14)22-12-23-16/h5-6,11-12H,7-10H2,1-4H3
InChIKeyQADMALKZEHZGRJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.21
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate (PubChem CID 59551761) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
PubChem CID59551761
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ncnc3cc(F)ccc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24FN3O4/c1-19(2,3)28-18(26)24-9-7-20(8-10-24,17(25)27-4)16-14-6-5-13(21)11-15(14)22-12-23-16/h5-6,11-12H,7-10H2,1-4H3
InChIKeyQADMALKZEHZGRJ-UHFFFAOYSA-N
XLogP3.21
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate (CID 59551761) is 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate is COC(=O)C1(c2ncnc3cc(F)ccc23)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate?
The InChIKey is QADMALKZEHZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4/c1-19(2,3)28-18(26)24-9-7-20(8-10-24,17(25)27-4)16-14-6-5-13(21)11-15(14)22-12-23-16/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.21, 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-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 59551761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).