tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C10H14N2O5 — CID 11499705

IUPACtert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CN=C=O
InChIInChI=1S/C10H14N2O5/c1-10(2,3)17-9(15)12-6-16-8(14)7(12)4-11-5-13/h7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyRAFWEXOBSYGIHO-ZETCQYMHSA-N
MW242.23 g/mol
LogP0.44
Rot. Bonds2

About tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 11499705) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID11499705
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Nametert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CN=C=O
InChIInChI=1S/C10H14N2O5/c1-10(2,3)17-9(15)12-6-16-8(14)7(12)4-11-5-13/h7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyRAFWEXOBSYGIHO-ZETCQYMHSA-N
XLogP0.44
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 11499705) is tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1COC(=O)[C@@H]1CN=C=O.
What is the InChIKey of tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is RAFWEXOBSYGIHO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-10(2,3)17-9(15)12-6-16-8(14)7(12)4-11-5-13/h7H,4,6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(isocyanatomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11499705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).