tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate

C19H25NO4 — CID 101106074

IUPACtert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCCC(=O)[C@@H]1OC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-5-6-12-16(21)17-20(18(22)24-19(2,3)4)15(13-23-17)14-10-8-7-9-11-14/h5,7-11,15,17H,1,6,12-13H2,2-4H3/t15-,17+/m1/s1
InChIKeyYZXKOHUPBDLNQQ-WBVHZDCISA-N
MW331.41 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101106074) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID101106074
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCCC(=O)[C@@H]1OC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4/c1-5-6-12-16(21)17-20(18(22)24-19(2,3)4)15(13-23-17)14-10-8-7-9-11-14/h5,7-11,15,17H,1,6,12-13H2,2-4H3/t15-,17+/m1/s1
InChIKeyYZXKOHUPBDLNQQ-WBVHZDCISA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypent-4-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11766964
tert-butyl (2S,4S)-2-(2-methylprop-1-enyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15548409
tert-butyl (2R,4R)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15445289
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15469064
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 101399997
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 101106074) is tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate is C=CCCC(=O)[C@@H]1OC[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YZXKOHUPBDLNQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-6-12-16(21)17-20(18(22)24-19(2,3)4)15(13-23-17)14-10-8-7-9-11-14/h5,7-11,15,17H,1,6,12-13H2,2-4H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101106074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).