tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H35NO4 — CID 134881252

IUPACtert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCC#C[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO4/c1-7-8-9-10-11-12-13-14-17(22)16-15-24-20(5,6)21(16)18(23)25-19(2,3)4/h16-17,22H,7-12,15H2,1-6H3/t16-,17-/m1/s1
InChIKeyLDURJHUQKOLULF-IAGOWNOFSA-N
MW353.50 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134881252) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134881252
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nametert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCC#C[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO4/c1-7-8-9-10-11-12-13-14-17(22)16-15-24-20(5,6)21(16)18(23)25-19(2,3)4/h16-17,22H,7-12,15H2,1-6H3/t16-,17-/m1/s1
InChIKeyLDURJHUQKOLULF-IAGOWNOFSA-N
XLogP4.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134881252) is tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCC#C[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LDURJHUQKOLULF-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H35NO4/c1-7-8-9-10-11-12-13-14-17(22)16-15-24-20(5,6)21(16)18(23)25-19(2,3)4/h16-17,22H,7-12,15H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 353.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134881252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).