ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

C19H32N2O5 — CID 134982675

IUPACditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC1=C[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-12-10-14-13(11-20(12)15(22)25-17(2,3)4)21(19(8,9)24-14)16(23)26-18(5,6)7/h10,13-14H,11H2,1-9H3/t13-,14+/m1/s1
InChIKeyWQSINGUBDUJLQI-KGLIPLIRSA-N
MW368.47 g/mol
LogP3.88
Rot. Bonds

About ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 134982675) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID134982675
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nameditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC1=C[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-12-10-14-13(11-20(12)15(22)25-17(2,3)4)21(19(8,9)24-14)16(23)26-18(5,6)7/h10,13-14H,11H2,1-9H3/t13-,14+/m1/s1
InChIKeyWQSINGUBDUJLQI-KGLIPLIRSA-N
XLogP3.88
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 134982675) is ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is CC1=C[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is WQSINGUBDUJLQI-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-12-10-14-13(11-20(12)15(22)25-17(2,3)4)21(19(8,9)24-14)16(23)26-18(5,6)7/h10,13-14H,11H2,1-9H3/t13-,14+/m1/s1.
What are the key properties of ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 134982675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).