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

C12H21NO4 — CID 10586317

IUPACtert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC=O)COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-7-14)8-16-12(13,4)5/h7,9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyGAWRNYMYEGSVFV-VIFPVBQESA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds2

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

tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 10586317) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID10586317
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC=O)COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-7-14)8-16-12(13,4)5/h7,9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyGAWRNYMYEGSVFV-VIFPVBQESA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (R)-(+)-
CID 178792
3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (S)-(-)-
CID 179824
tert-butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10966732
3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (A+-)-
CID 3644090
Tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 10923184
tert-butyl (2S,4S)-4-fluoro-2-(4-oxobutoxymethyl)pyrrolidine-1-carboxylate
CID 21071343
methyl (4R)-2-tert-butyl-4-(2-methoxy-2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 134919429
tert-butyl (4R)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 134987370
tert-butyl (4S)-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 135007071
CID 178184683
CID 178184683
methyl (2R,4R)-2-tert-butyl-4-(2-methoxy-2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 101924407
(R)-Tert-butyl 2,2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate
CID 10776619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate (CID 10586317) is tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC=O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is GAWRNYMYEGSVFV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-7-14)8-16-12(13,4)5/h7,9H,6,8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10586317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).