tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate

C16H21NO3 — CID 163886931

IUPACtert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate
SMILESCC1O/C(=C/c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12-17(15(18)20-16(2,3)4)11-14(19-12)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3/b14-10+
InChIKeyPYDZADGIQRTEIP-GXDHUFHOSA-N
MW275.35 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate (PubChem CID 163886931) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate
PubChem CID163886931
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate
SMILESCC1O/C(=C/c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-12-17(15(18)20-16(2,3)4)11-14(19-12)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3/b14-10+
InChIKeyPYDZADGIQRTEIP-GXDHUFHOSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
CID 174681084
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59166775
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate (CID 163886931) is tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate is CC1O/C(=C/c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PYDZADGIQRTEIP-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-17(15(18)20-16(2,3)4)11-14(19-12)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3/b14-10+.
What are the key properties of tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 163886931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).