tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C12H22N2O4 — CID 95903192

IUPACtert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C12H22N2O4/c1-7-8(9(13)15)14(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H2,13,15)/t7-,8-/m0/s1
InChIKeyPKZZFHVRRICOBB-YUMQZZPRSA-N
MW258.32 g/mol
LogP1.23
Rot. Bonds1

About tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 95903192) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID95903192
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C12H22N2O4/c1-7-8(9(13)15)14(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H2,13,15)/t7-,8-/m0/s1
InChIKeyPKZZFHVRRICOBB-YUMQZZPRSA-N
XLogP1.23
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl (4S,5R)-4-[[2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11419025
tert-butyl (4R,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772282
tert-butyl (4S,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772280
tert-butyl (4R,5S)-4-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96504275
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
tert-butyl (4S,5S)-4-[(E,1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10048288
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;(2R,3R)-3-methylpent-4-en-2-ol
CID 158619626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 95903192) is tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PKZZFHVRRICOBB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-8(9(13)15)14(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H2,13,15)/t7-,8-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 95903192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).