tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate

C14H27NO4 — CID 157175899

IUPACtert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(C)(C(C)(C)O)C1
InChIInChI=1S/C14H27NO4/c1-12(2,3)19-11(16)15-7-8-18-10-14(6,9-15)13(4,5)17/h17H,7-10H2,1-6H3
InChIKeyRTYIOMVFBGHGCX-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate

tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 157175899) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
PubChem CID157175899
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(C)(C(C)(C)O)C1
InChIInChI=1S/C14H27NO4/c1-12(2,3)19-11(16)15-7-8-18-10-14(6,9-15)13(4,5)17/h17H,7-10H2,1-6H3
InChIKeyRTYIOMVFBGHGCX-UHFFFAOYSA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
CID 155895331
tert-butyl 2-oxo-9-oxa-1,6-diazaspiro[3.6]decane-6-carboxylate
CID 167468562
2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
CID 155893559
tert-butyl 8-oxa-2,11-diazaspiro[5.6]dodecane-11-carboxylate
CID 71305747
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl (3R,5R)-3-(hydroxymethyl)-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxylate
CID 100911271
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 22309142
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 10-amino-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 82380603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate (CID 157175899) is tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(C)(C(C)(C)O)C1.
What is the InChIKey of tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is RTYIOMVFBGHGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-12(2,3)19-11(16)15-7-8-18-10-14(6,9-15)13(4,5)17/h17H,7-10H2,1-6H3.
What are the key properties of tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 273.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 157175899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).