tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate

C28H36N2O5 — CID 10719531

IUPACtert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2OC(C)(C)N(C(=O)c3ccc(OCc4ccccc4)cc3)[C@@H]21
InChIInChI=1S/C28H36N2O5/c1-27(2,3)35-26(32)29-18-10-9-13-23-24(29)30(28(4,5)34-23)25(31)21-14-16-22(17-15-21)33-19-20-11-7-6-8-12-20/h6-8,11-12,14-17,23-24H,9-10,13,18-19H2,1-5H3/t23-,24+/m1/s1
InChIKeyMAISGNUBTTXTRU-RPWUZVMVSA-N
MW480.61 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate

tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate (PubChem CID 10719531) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate
PubChem CID10719531
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Nametert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2OC(C)(C)N(C(=O)c3ccc(OCc4ccccc4)cc3)[C@@H]21
InChIInChI=1S/C28H36N2O5/c1-27(2,3)35-26(32)29-18-10-9-13-23-24(29)30(28(4,5)34-23)25(31)21-14-16-22(17-15-21)33-19-20-11-7-6-8-12-20/h6-8,11-12,14-17,23-24H,9-10,13,18-19H2,1-5H3/t23-,24+/m1/s1
InChIKeyMAISGNUBTTXTRU-RPWUZVMVSA-N
XLogP5.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate?
The IUPAC name of tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate (CID 10719531) is tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]2OC(C)(C)N(C(=O)c3ccc(OCc4ccccc4)cc3)[C@@H]21.
What is the InChIKey of tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate?
The InChIKey is MAISGNUBTTXTRU-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-27(2,3)35-26(32)29-18-10-9-13-23-24(29)30(28(4,5)34-23)25(31)21-14-16-22(17-15-21)33-19-20-11-7-6-8-12-20/h6-8,11-12,14-17,23-24H,9-10,13,18-19H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate?
tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,8aR)-2,2-dimethyl-3-(4-phenylmethoxybenzoyl)-3a,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,5-b]azepine-4-carboxylate is sourced from PubChem (CID 10719531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).