ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

C18H30N2O6 — CID 134886824

IUPACditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC1=O)OC(C)(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O6/c1-16(2,3)25-14(22)19-10-11-12(9-13(19)21)24-18(7,8)20(11)15(23)26-17(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12+/m1/s1
InChIKeyRAIWCCHHVDBFTM-NEPJUHHUSA-N
MW370.45 g/mol
LogP2.89
Rot. Bonds

About ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 134886824) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID134886824
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Nameditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC1=O)OC(C)(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O6/c1-16(2,3)25-14(22)19-10-11-12(9-13(19)21)24-18(7,8)20(11)15(23)26-17(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12+/m1/s1
InChIKeyRAIWCCHHVDBFTM-NEPJUHHUSA-N
XLogP2.89
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(piperidine-1-carbonyl)-1,3-oxazolidine-3-carboxylate
CID 25054426
tert-butyl (2S,4S)-4-(dimethylamino)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 58007221
3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one
CID 59067742
Tert-butyl 2-(2,5,5-trimethylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 110624479
Tert-butyl 2-(2-methylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 110631397
tert-butyl (4aS,7aR)-4-(5-methoxypentanoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 122153054
tert-butyl (4aR,7aS)-4-hex-5-ynoyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 122153055
tert-butyl 2,2-dimethyl-6-oxo-4,5,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 130004180

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 134886824) is ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC1=O)OC(C)(C)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is RAIWCCHHVDBFTM-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-16(2,3)25-14(22)19-10-11-12(9-13(19)21)24-18(7,8)20(11)15(23)26-17(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12+/m1/s1.
What are the key properties of ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aR,7aS)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 134886824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).