tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate

C12H23NO4 — CID 163209490

IUPACtert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC1CO[C@H](CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-9-5-13(6-10(7-14)16-8-9)11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyUDLYASNPTIZUDV-AXDSSHIGSA-N
MW245.32 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 163209490) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
PubChem CID163209490
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
SMILESCC1CO[C@H](CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-9-5-13(6-10(7-14)16-8-9)11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyUDLYASNPTIZUDV-AXDSSHIGSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
CID 169228635
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (2S)-2-ethyl-6-methylmorpholine-4-carboxylate
CID 135742569
tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate
CID 81219711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate (CID 163209490) is tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate is CC1CO[C@H](CO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is UDLYASNPTIZUDV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9-5-13(6-10(7-14)16-8-9)11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 163209490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).