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

C18H33NO3 — CID 134870516

IUPACtert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C18H33NO3/c1-9-10-11-15-14(12-13(2)3)19(18(7,8)21-15)16(20)22-17(4,5)6/h9,13-15H,1,10-12H2,2-8H3/t14-,15-/m0/s1
InChIKeyLAWFVRVAOOHTCH-GJZGRUSLSA-N
MW311.47 g/mol
LogP4.74
Rot. Bonds5

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

tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 134870516) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID134870516
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C18H33NO3/c1-9-10-11-15-14(12-13(2)3)19(18(7,8)21-15)16(20)22-17(4,5)6/h9,13-15H,1,10-12H2,2-8H3/t14-,15-/m0/s1
InChIKeyLAWFVRVAOOHTCH-GJZGRUSLSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 134870516) is tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is C=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is LAWFVRVAOOHTCH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H33NO3/c1-9-10-11-15-14(12-13(2)3)19(18(7,8)21-15)16(20)22-17(4,5)6/h9,13-15H,1,10-12H2,2-8H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.74, 5 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-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134870516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).