tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C15H27NO3 — CID 15427959

IUPACtert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C15H27NO3/c1-8-9-10-12-11(2)16(15(6,7)18-12)13(17)19-14(3,4)5/h8,11-12H,1,9-10H2,2-7H3/t11-,12-/m0/s1
InChIKeyHGRCDENABUMBEQ-RYUDHWBXSA-N
MW269.38 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15427959) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15427959
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C15H27NO3/c1-8-9-10-12-11(2)16(15(6,7)18-12)13(17)19-14(3,4)5/h8,11-12H,1,9-10H2,2-7H3/t11-,12-/m0/s1
InChIKeyHGRCDENABUMBEQ-RYUDHWBXSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2S)-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145965194
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145976819
tert-butyl (4S)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10107242
methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
tert-butyl (4S)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10468424
tert-butyl (4R)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11119194
tert-butyl (4S)-4-(1-hydroxybut-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15213827
tert-butyl (2S)-2-allylpyrrolidine-1-carboxylate
CID 15637736
tert-butyl (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569
1-Pyrrolidinecarboxylic acid, 2-(3-buten-1-yl)-, 1,1-dimethylethyl ester
CID 90383960
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 15427959) is tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is C=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HGRCDENABUMBEQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H27NO3/c1-8-9-10-12-11(2)16(15(6,7)18-12)13(17)19-14(3,4)5/h8,11-12H,1,9-10H2,2-7H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15427959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).