tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate

C18H35NO5Si — CID 171613504

IUPACtert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1C(C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H35NO5Si/c1-17(2,3)23-16(21)19-10-9-11-22-13-14(19)15(12-20)24-25(7,8)18(4,5)6/h12,14-15H,9-11,13H2,1-8H3
InChIKeyZAGKLDCOLQOWFB-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate

tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate (PubChem CID 171613504) has the molecular formula C18H35NO5Si and a molecular weight of 373.57 g/mol. Its IUPAC name is tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate
PubChem CID171613504
Molecular FormulaC18H35NO5Si
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC Nametert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1C(C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H35NO5Si/c1-17(2,3)23-16(21)19-10-9-11-22-13-14(19)15(12-20)24-25(7,8)18(4,5)6/h12,14-15H,9-11,13H2,1-8H3
InChIKeyZAGKLDCOLQOWFB-UHFFFAOYSA-N
XLogP3.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl (3S)-3-(acetylsulfanylmethyl)-1,4-oxazepane-4-carboxylate
CID 176612549
tert-butyl (4S)-4-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10917728
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
CID 102193331
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
tert-butyl 3-(1-ethoxy-1,3-dioxobutan-2-yl)morpholine-4-carboxylate
CID 178201481
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate (CID 171613504) is tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOCC1C(C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is ZAGKLDCOLQOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5Si/c1-17(2,3)23-16(21)19-10-9-11-22-13-14(19)15(12-20)24-25(7,8)18(4,5)6/h12,14-15H,9-11,13H2,1-8H3.
What are the key properties of tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 373.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171613504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).