tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate

C12H18N2O4S — CID 165367489

IUPACtert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2scnc2OC(CO)C1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(16)14-4-8(6-15)17-10-9(5-14)19-7-13-10/h7-8,15H,4-6H2,1-3H3
InChIKeyONPSZOXVRWNAJW-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate

tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate (PubChem CID 165367489) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate
PubChem CID165367489
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nametert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2scnc2OC(CO)C1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(16)14-4-8(6-15)17-10-9(5-14)19-7-13-10/h7-8,15H,4-6H2,1-3H3
InChIKeyONPSZOXVRWNAJW-UHFFFAOYSA-N
XLogP1.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate with MolForge

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Related Compounds

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CID 172757467
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CID 163209490
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
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tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
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tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate (CID 165367489) is tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate is CC(C)(C)OC(=O)N1Cc2scnc2OC(CO)C1.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate?
The InChIKey is ONPSZOXVRWNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(16)14-4-8(6-15)17-10-9(5-14)19-7-13-10/h7-8,15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate?
tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-f][1,4]oxazepine-7-carboxylate is sourced from PubChem (CID 165367489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).