tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate

C11H21NO4 — CID 125117343

IUPACtert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@](C)(O)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-5-6-15-8-11(4,14)7-12/h14H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyYWESQLSUICNPSE-NSHDSACASA-N
MW231.29 g/mol
LogP1.00
Rot. Bonds

About tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate

tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 125117343) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
PubChem CID125117343
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@](C)(O)C1
InChIInChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-5-6-15-8-11(4,14)7-12/h14H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyYWESQLSUICNPSE-NSHDSACASA-N
XLogP1.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 157175899
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
CID 155895331
2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
CID 155893559
tert-butyl 2-oxo-9-oxa-1,6-diazaspiro[3.6]decane-6-carboxylate
CID 167468562
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
tert-butyl 8-oxa-2,11-diazaspiro[5.6]dodecane-11-carboxylate
CID 71305747
(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
CID 176825504
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
tert-butyl 8-hydroxy-8-methyl-5-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 155891545
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
tert-butyl 3,3-dimethylpiperazin-4-ium-1-carboxylate
CID 34180306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate (CID 125117343) is tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@](C)(O)C1.
What is the InChIKey of tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is YWESQLSUICNPSE-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)16-9(13)12-5-6-15-8-11(4,14)7-12/h14H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate?
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 125117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).