tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C21H30N2O5 — CID 70666985

IUPACtert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCOCC(=O)N1c2cc3c(cc2OC[C@H]1C)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O5/c1-14-12-27-18-11-16-7-9-22(20(25)28-21(2,3)4)8-6-15(16)10-17(18)23(14)19(24)13-26-5/h10-11,14H,6-9,12-13H2,1-5H3/t14-/m1/s1
InChIKeyFIZOSYKLFGKQTE-CQSZACIVSA-N
MW390.48 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 70666985) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID70666985
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCOCC(=O)N1c2cc3c(cc2OC[C@H]1C)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H30N2O5/c1-14-12-27-18-11-16-7-9-22(20(25)28-21(2,3)4)8-6-15(16)10-17(18)23(14)19(24)13-26-5/h10-11,14H,6-9,12-13H2,1-5H3/t14-/m1/s1
InChIKeyFIZOSYKLFGKQTE-CQSZACIVSA-N
XLogP2.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
tert-butyl 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863
tert-butyl 2-methyl-4-propan-2-yl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982309
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
8-O-tert-butyl 4-O-[2-(4-fluorophenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58494687
8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58495336
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-(3-methoxy-2,2-dimethylpropyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 126703619
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 70666985) is tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is COCC(=O)N1c2cc3c(cc2OC[C@H]1C)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is FIZOSYKLFGKQTE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14-12-27-18-11-16-7-9-22(20(25)28-21(2,3)4)8-6-15(16)10-17(18)23(14)19(24)13-26-5/h10-11,14H,6-9,12-13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 70666985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).