tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde

C20H41F3N2O7 — CID 158254476

IUPACtert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCOCC(O)C1.O=CC(F)(F)F.OC1CNCCOC1.[2H]CC
InChIInChI=1S/C10H19NO4.C5H11NO2.C2HF3O.C2H6.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;3-2(4,5)1-6;1-2;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H;1-2H3;1H4/i;;;1D;
InChIKeyGHCMTPYPUKLGMB-JLMMQWLNSA-N
MW479.56 g/mol
LogP1.99
Rot. Bonds

About tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde

tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 158254476) has the molecular formula C20H41F3N2O7 and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
PubChem CID158254476
Molecular FormulaC20H41F3N2O7
Molecular Weight479.56 g/mol
Exact Mass479.29
IUPAC Nametert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCOCC(O)C1.O=CC(F)(F)F.OC1CNCCOC1.[2H]CC
InChIInChI=1S/C10H19NO4.C5H11NO2.C2HF3O.C2H6.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;3-2(4,5)1-6;1-2;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H;1-2H3;1H4/i;;;1D;
InChIKeyGHCMTPYPUKLGMB-JLMMQWLNSA-N
XLogP1.99
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol
CID 158513167
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
N-cyclopropylmorpholine-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 158221455
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl 6-amino-1,4-oxazepane-4-carboxylate;tert-butyl (6S)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;tert-butyl (6R)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone
CID 167581444
tert-butyl 3-formyloxypiperazine-1-carboxylate
CID 129303164
tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
CID 158486235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde (CID 158254476) is tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CCOCC(O)C1.O=CC(F)(F)F.OC1CNCCOC1.[2H]CC.
What is the InChIKey of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde?
The InChIKey is GHCMTPYPUKLGMB-JLMMQWLNSA-N. The full InChI is InChI=1S/C10H19NO4.C5H11NO2.C2HF3O.C2H6.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;3-2(4,5)1-6;1-2;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H;1-2H3;1H4/i;;;1D;.
What are the key properties of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde?
tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 479.56 g/mol, XLogP of 1.99, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).