tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C17H29N3O4 — CID 95771892

IUPACtert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)C(C)(C)C#N
InChIInChI=1S/C17H29N3O4/c1-11-12(9-19-13(21)16(5,6)10-18)20(17(7,8)23-11)14(22)24-15(2,3)4/h11-12H,9H2,1-8H3,(H,19,21)/t11-,12-/m1/s1
InChIKeyZKFZXIWZAGFIFA-VXGBXAGGSA-N
MW339.44 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 95771892) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID95771892
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)C(C)(C)C#N
InChIInChI=1S/C17H29N3O4/c1-11-12(9-19-13(21)16(5,6)10-18)20(17(7,8)23-11)14(22)24-15(2,3)4/h11-12H,9H2,1-8H3,(H,19,21)/t11-,12-/m1/s1
InChIKeyZKFZXIWZAGFIFA-VXGBXAGGSA-N
XLogP2.41
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
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 (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96529459
tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772396
tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 97022565
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (4R,5R)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96520558
tert-butyl (4R,5S)-4-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96520560
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 95771892) is tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-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]1CNC(=O)C(C)(C)C#N.
What is the InChIKey of tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZKFZXIWZAGFIFA-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-11-12(9-19-13(21)16(5,6)10-18)20(17(7,8)23-11)14(22)24-15(2,3)4/h11-12H,9H2,1-8H3,(H,19,21)/t11-,12-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 95771892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).