tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate

C13H20N2O3 — CID 131168226

IUPACtert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
SMILESCc1nc2c(o1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H20N2O3/c1-9-14-10-5-7-15(8-6-11(10)17-9)12(16)18-13(2,3)4/h5-8H2,1-4H3
InChIKeyFTNSBNYYRGMLCN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.32
Rot. Bonds

About tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate

tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate (PubChem CID 131168226) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
PubChem CID131168226
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
SMILESCc1nc2c(o1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H20N2O3/c1-9-14-10-5-7-15(8-6-11(10)17-9)12(16)18-13(2,3)4/h5-8H2,1-4H3
InChIKeyFTNSBNYYRGMLCN-UHFFFAOYSA-N
XLogP2.32
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
CID 88986772
CID 88986772
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
CID 118798371
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate (CID 131168226) is tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate is Cc1nc2c(o1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is FTNSBNYYRGMLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-14-10-5-7-15(8-6-11(10)17-9)12(16)18-13(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 131168226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).