tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate

C13H23NO4 — CID 178184683

IUPACtert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCC=O)OC1(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-10(7-6-8-15)17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyRABSSZBWJZGRGM-JTQLQIEISA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 178184683) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID178184683
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCC=O)OC1(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-10(7-6-8-15)17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1
InChIKeyRABSSZBWJZGRGM-JTQLQIEISA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
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

tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl (5R)-5-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10834634
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate
CID 175723641
tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 178184684
tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 121342651
2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid
CID 102257456
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 121338906
tert-butyl 6-(aminomethyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 146049689
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (CID 178184683) is tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCC=O)OC1(C)C.
What is the InChIKey of tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is RABSSZBWJZGRGM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-10(7-6-8-15)17-13(14,4)5/h8,10H,6-7,9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 178184683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).