tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate

C17H29NO4 — CID 68715656

IUPACtert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CC=CCOC2)COC1(C)C
InChIInChI=1S/C17H29NO4/c1-16(2,3)22-15(19)18-14(12-21-17(18,4)5)10-13-8-6-7-9-20-11-13/h6-7,13-14H,8-12H2,1-5H3
InChIKeyRUYACCGKRNQYIK-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 68715656) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID68715656
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CC=CCOC2)COC1(C)C
InChIInChI=1S/C17H29NO4/c1-16(2,3)22-15(19)18-14(12-21-17(18,4)5)10-13-8-6-7-9-20-11-13/h6-7,13-14H,8-12H2,1-5H3
InChIKeyRUYACCGKRNQYIK-UHFFFAOYSA-N
XLogP3.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate (CID 68715656) is tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CC2CC=CCOC2)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is RUYACCGKRNQYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-16(2,3)22-15(19)18-14(12-21-17(18,4)5)10-13-8-6-7-9-20-11-13/h6-7,13-14H,8-12H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-(2,3,4,7-tetrahydrooxepin-3-ylmethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).