tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H23NO4 — CID 11644718

IUPACtert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#CCC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h1,10-11,16H,8-9H2,2-6H3/t10-,11?/m0/s1
InChIKeyPCXLELNXFDKYOS-VUWPPUDQSA-N
MW269.34 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11644718) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11644718
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#CCC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h1,10-11,16H,8-9H2,2-6H3/t10-,11?/m0/s1
InChIKeyPCXLELNXFDKYOS-VUWPPUDQSA-N
XLogP1.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11644718) is tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C#CCC(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PCXLELNXFDKYOS-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-8-11(16)10-9-18-14(5,6)15(10)12(17)19-13(2,3)4/h1,10-11,16H,8-9H2,2-6H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11644718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).