1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate

C19H25N3O5 — CID 71199592

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N2Cc3ccccc3NC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)22-11-13(9-15(22)16(23)26-4)21-10-12-7-5-6-8-14(12)20-17(21)24/h5-8,13,15H,9-11H2,1-4H3,(H,20,24)/t13-,15+/m1/s1
InChIKeyULBHFDRXUVKBLK-HIFRSBDPSA-N
MW375.43 g/mol
LogP2.59
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 71199592) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID71199592
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N2Cc3ccccc3NC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)22-11-13(9-15(22)16(23)26-4)21-10-12-7-5-6-8-14(12)20-17(21)24/h5-8,13,15H,9-11H2,1-4H3,(H,20,24)/t13-,15+/m1/s1
InChIKeyULBHFDRXUVKBLK-HIFRSBDPSA-N
XLogP2.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate (CID 71199592) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](N2Cc3ccccc3NC2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ULBHFDRXUVKBLK-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(25)22-11-13(9-15(22)16(23)26-4)21-10-12-7-5-6-8-14(12)20-17(21)24/h5-8,13,15H,9-11H2,1-4H3,(H,20,24)/t13-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71199592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).