tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate

C11H18N2O4 — CID 14933960

IUPACtert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C#[N+][O-])COC1(C)C
InChIInChI=1S/C11H18N2O4/c1-10(2,3)17-9(14)13-8(6-12-15)7-16-11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1
InChIKeyYOFAWYSDXUXQCD-MRVPVSSYSA-N
MW242.27 g/mol
LogP2.19
Rot. Bonds

About tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate (PubChem CID 14933960) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
PubChem CID14933960
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C#[N+][O-])COC1(C)C
InChIInChI=1S/C11H18N2O4/c1-10(2,3)17-9(14)13-8(6-12-15)7-16-11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1
InChIKeyYOFAWYSDXUXQCD-MRVPVSSYSA-N
XLogP2.19
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102489137
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 10682569
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
CID 70678214
tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 24828330
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10378852
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate (CID 14933960) is tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C#[N+][O-])COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate?
The InChIKey is YOFAWYSDXUXQCD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-10(2,3)17-9(14)13-8(6-12-15)7-16-11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-oxycyano-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14933960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).