tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate

C23H31N3O6 — CID 25067607

IUPACtert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
SMILESCOCO[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1CC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C23H31N3O6/c1-23(2,3)32-22(29)26-11-7-10-20(31-15-30-4)19(26)12-16(27)13-25-14-24-18-9-6-5-8-17(18)21(25)28/h5-6,8-9,14,19-20H,7,10-13,15H2,1-4H3/t19-,20-/m0/s1
InChIKeyRGTZQPOLIKMXRU-PMACEKPBSA-N
MW445.52 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate

tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate (PubChem CID 25067607) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
PubChem CID25067607
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
SMILESCOCO[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1CC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C23H31N3O6/c1-23(2,3)32-22(29)26-11-7-10-20(31-15-30-4)19(26)12-16(27)13-25-14-24-18-9-6-5-8-17(18)21(25)28/h5-6,8-9,14,19-20H,7,10-13,15H2,1-4H3/t19-,20-/m0/s1
InChIKeyRGTZQPOLIKMXRU-PMACEKPBSA-N
XLogP2.74
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate (CID 25067607) is tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate is COCO[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1CC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate?
The InChIKey is RGTZQPOLIKMXRU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-23(2,3)32-22(29)26-11-7-10-20(31-15-30-4)19(26)12-16(27)13-25-14-24-18-9-6-5-8-17(18)21(25)28/h5-6,8-9,14,19-20H,7,10-13,15H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate?
tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 25067607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).