tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate

C14H28N4O3 — CID 111466046

IUPACtert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESC/N=C(\N)NCC1C(C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O3/c1-9-10(8-17-11(15)16-7)18(14(5,6)20-9)12(19)21-13(2,3)4/h9-10H,8H2,1-7H3,(H3,15,16,17)
InChIKeyOCKIIXCZCAZCSR-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 111466046) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID111466046
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Nametert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
SMILESC/N=C(\N)NCC1C(C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O3/c1-9-10(8-17-11(15)16-7)18(14(5,6)20-9)12(19)21-13(2,3)4/h9-10H,8H2,1-7H3,(H3,15,16,17)
InChIKeyOCKIIXCZCAZCSR-UHFFFAOYSA-N
XLogP1.28
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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 (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,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95771892
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 97022565
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,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96529459
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
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (CID 111466046) is tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate is C/N=C(\N)NCC1C(C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is OCKIIXCZCAZCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-9-10(8-17-11(15)16-7)18(14(5,6)20-9)12(19)21-13(2,3)4/h9-10H,8H2,1-7H3,(H3,15,16,17).
What are the key properties of tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 111466046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).