methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate

C23H31N3O4 — CID 58558473

IUPACmethyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](Oc2nc(C)nc3ccc(C)cc23)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C23H31N3O4/c1-13-8-9-18-17(10-13)20(25-15(3)24-18)30-16-11-19(22(28)29-7)26(12-16)21(27)14(2)23(4,5)6/h8-10,14,16,19H,11-12H2,1-7H3/t14-,16-,19?/m1/s1
InChIKeyGXFCUBSGQIZAKG-YVEJMYDXSA-N
MW413.52 g/mol
LogP3.45
Rot. Bonds4

About methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate

methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 58558473) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID58558473
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](Oc2nc(C)nc3ccc(C)cc23)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C23H31N3O4/c1-13-8-9-18-17(10-13)20(25-15(3)24-18)30-16-11-19(22(28)29-7)26(12-16)21(27)14(2)23(4,5)6/h8-10,14,16,19H,11-12H2,1-7H3/t14-,16-,19?/m1/s1
InChIKeyGXFCUBSGQIZAKG-YVEJMYDXSA-N
XLogP3.45
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate (CID 58558473) is methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](Oc2nc(C)nc3ccc(C)cc23)CN1C(=O)[C@@H](C)C(C)(C)C.
What is the InChIKey of methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GXFCUBSGQIZAKG-YVEJMYDXSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-13-8-9-18-17(10-13)20(25-15(3)24-18)30-16-11-19(22(28)29-7)26(12-16)21(27)14(2)23(4,5)6/h8-10,14,16,19H,11-12H2,1-7H3/t14-,16-,19?/m1/s1.
What are the key properties of methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate?
methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58558473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).