tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C20H26ClN3O4 — CID 86622302

IUPACtert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c2c(Cl)ncnc2c1
InChIInChI=1S/C20H26ClN3O4/c1-5-26-14-9-15-17(18(21)23-12-22-15)16(10-14)27-11-13-7-6-8-24(13)19(25)28-20(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3/t13-/m1/s1
InChIKeyXXADCRXKLAAHGL-CYBMUJFWSA-N
MW407.90 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 86622302) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID86622302
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c2c(Cl)ncnc2c1
InChIInChI=1S/C20H26ClN3O4/c1-5-26-14-9-15-17(18(21)23-12-22-15)16(10-14)27-11-13-7-6-8-24(13)19(25)28-20(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3/t13-/m1/s1
InChIKeyXXADCRXKLAAHGL-CYBMUJFWSA-N
XLogP4.46
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 86610480
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
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tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 22961821
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 86622302) is tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is CCOc1cc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)c2c(Cl)ncnc2c1.
What is the InChIKey of tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XXADCRXKLAAHGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-5-26-14-9-15-17(18(21)23-12-22-15)16(10-14)27-11-13-7-6-8-24(13)19(25)28-20(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-chloro-7-ethoxyquinazolin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86622302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).