1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate

C21H26ClN3O6 — CID 58318673

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc3c(Cl)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN3O6/c1-21(2,3)31-20(27)25-7-6-12(8-15(25)19(26)29-5)30-17-9-13-14(10-16(17)28-4)23-11-24-18(13)22/h9-12,15H,6-8H2,1-5H3/t12-,15+/m1/s1
InChIKeyQEWLWCRUPOAKHV-DOMZBBRYSA-N
MW451.91 g/mol
LogP3.61
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate (PubChem CID 58318673) has the molecular formula C21H26ClN3O6 and a molecular weight of 451.91 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
PubChem CID58318673
Molecular FormulaC21H26ClN3O6
Molecular Weight451.91 g/mol
Exact Mass451.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc3c(Cl)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26ClN3O6/c1-21(2,3)31-20(27)25-7-6-12(8-15(25)19(26)29-5)30-17-9-13-14(10-16(17)28-4)23-11-24-18(13)22/h9-12,15H,6-8H2,1-5H3/t12-,15+/m1/s1
InChIKeyQEWLWCRUPOAKHV-DOMZBBRYSA-N
XLogP3.61
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl 4-(7-methoxy-4-methylquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
CID 58318676
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidine-1,2-dicarboxylate
CID 176899215
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121408953
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 67238969
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate (CID 58318673) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc3c(Cl)ncnc3cc2OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
The InChIKey is QEWLWCRUPOAKHV-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H26ClN3O6/c1-21(2,3)31-20(27)25-7-6-12(8-15(25)19(26)29-5)30-17-9-13-14(10-16(17)28-4)23-11-24-18(13)22/h9-12,15H,6-8H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate has a molecular weight of 451.91 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 58318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).