tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine

C21H30N2O6 — CID 175877455

IUPACtert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine
SMILESCc1cc([C@@H]2CCON2)co1.Cc1cc([C@@H]2CCON2C(=O)OC(C)(C)C)co1
InChIInChI=1S/C13H19NO4.C8H11NO2/c1-9-7-10(8-16-9)11-5-6-17-14(11)12(15)18-13(2,3)4;1-6-4-7(5-10-6)8-2-3-11-9-8/h7-8,11H,5-6H2,1-4H3;4-5,8-9H,2-3H2,1H3/t11-;8-/m00/s1
InChIKeyVMBDDFPDFSCBHI-SFPYWXHZSA-N
MW406.48 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine

tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine (PubChem CID 175877455) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine
PubChem CID175877455
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine
SMILESCc1cc([C@@H]2CCON2)co1.Cc1cc([C@@H]2CCON2C(=O)OC(C)(C)C)co1
InChIInChI=1S/C13H19NO4.C8H11NO2/c1-9-7-10(8-16-9)11-5-6-17-14(11)12(15)18-13(2,3)4;1-6-4-7(5-10-6)8-2-3-11-9-8/h7-8,11H,5-6H2,1-4H3;4-5,8-9H,2-3H2,1H3/t11-;8-/m00/s1
InChIKeyVMBDDFPDFSCBHI-SFPYWXHZSA-N
XLogP4.76
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine with MolForge

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Related Compounds

tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175877325
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
CID 168823433
tert-butyl 3-(5-fluoro-4-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylate
CID 175447838
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 67558381
tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 168839024
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl (3S)-3-(cyclohexylidenemethyl)-1,2-oxazolidine-2-carboxylate
CID 134942902
tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate
CID 134858489
tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate
CID 166656668
tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 155668576

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine?
The IUPAC name of tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine (CID 175877455) is tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine.
What is the SMILES notation for tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine?
The canonical SMILES for tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine is Cc1cc([C@@H]2CCON2)co1.Cc1cc([C@@H]2CCON2C(=O)OC(C)(C)C)co1.
What is the InChIKey of tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine?
The InChIKey is VMBDDFPDFSCBHI-SFPYWXHZSA-N. The full InChI is InChI=1S/C13H19NO4.C8H11NO2/c1-9-7-10(8-16-9)11-5-6-17-14(11)12(15)18-13(2,3)4;1-6-4-7(5-10-6)8-2-3-11-9-8/h7-8,11H,5-6H2,1-4H3;4-5,8-9H,2-3H2,1H3/t11-;8-/m00/s1.
What are the key properties of tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine?
tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine has a molecular weight of 406.48 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine is sourced from PubChem (CID 175877455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).