tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C21H30N4O5 — CID 96529459

IUPACtert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]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)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C21H30N4O5/c1-14-17(25(21(5,6)29-14)19(27)30-20(2,3)4)13-23-18(26)24-15-7-9-16(10-8-15)28-12-11-22/h7-10,14,17H,12-13H2,1-6H3,(H2,23,24,26)/t14-,17+/m1/s1
InChIKeyBZERVBHQKXLMLK-PBHICJAKSA-N
MW418.49 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 96529459) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID96529459
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]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)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C21H30N4O5/c1-14-17(25(21(5,6)29-14)19(27)30-20(2,3)4)13-23-18(26)24-15-7-9-16(10-8-15)28-12-11-22/h7-10,14,17H,12-13H2,1-6H3,(H2,23,24,26)/t14-,17+/m1/s1
InChIKeyBZERVBHQKXLMLK-PBHICJAKSA-N
XLogP3.47
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96520560
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-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 97022565
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
2-[[4-(cyanomethoxy)phenyl]carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49277736
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
2-bromo-N-[4-(cyanomethoxy)phenyl]acetamide
CID 63679924
N-[4-(cyanomethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319304
N-[4-(cyanomethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 61248513
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 96529459) is tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]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)Nc1ccc(OCC#N)cc1.
What is the InChIKey of tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BZERVBHQKXLMLK-PBHICJAKSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-14-17(25(21(5,6)29-14)19(27)30-20(2,3)4)13-23-18(26)24-15-7-9-16(10-8-15)28-12-11-22/h7-10,14,17H,12-13H2,1-6H3,(H2,23,24,26)/t14-,17+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96529459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).