tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate

C21H27N3O5 — CID 50992297

IUPACtert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-19(25)23-10-8-17(9-11-23)27-14-18-13-24(20(26)28-18)16-6-4-15(12-22)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3
InChIKeyFGFYGSFQRKVLBA-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 50992297) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
PubChem CID50992297
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-19(25)23-10-8-17(9-11-23)27-14-18-13-24(20(26)28-18)16-6-4-15(12-22)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3
InChIKeyFGFYGSFQRKVLBA-UHFFFAOYSA-N
XLogP3.30
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 54276577
prop-2-ynyl 4-[[3-(4-methylsulfonylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50991015
tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
CID 22078367
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 19439069
[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 2-(azetidin-3-yloxy)acetate
CID 150287256
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59015724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate (CID 50992297) is tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is FGFYGSFQRKVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-19(25)23-10-8-17(9-11-23)27-14-18-13-24(20(26)28-18)16-6-4-15(12-22)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 50992297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).