tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate

C16H31N3O4 — CID 96538264

IUPACtert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-10(2)18-13(20)17-9-12-11(3)22-16(7,8)19(12)14(21)23-15(4,5)6/h10-12H,9H2,1-8H3,(H2,17,18,20)/t11-,12+/m0/s1
InChIKeyBIGMDWQVFGVBKI-NWDGAFQWSA-N
MW329.44 g/mol
LogP2.45
Rot. Bonds3

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

tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 96538264) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID96538264
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-10(2)18-13(20)17-9-12-11(3)22-16(7,8)19(12)14(21)23-15(4,5)6/h10-12H,9H2,1-8H3,(H2,17,18,20)/t11-,12+/m0/s1
InChIKeyBIGMDWQVFGVBKI-NWDGAFQWSA-N
XLogP2.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl (4R,5R)-4-[[(2-cyano-2-methylpropanoyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95771892
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 (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4S,5R)-4-[[[4-(cyanomethoxy)phenyl]carbamoylamino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 96529459
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)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772396
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[[[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]methyl]-1,3-oxazolidine-3-carboxylate
CID 96529474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate (CID 96538264) is tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)NC(=O)NC[C@@H]1[C@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is BIGMDWQVFGVBKI-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-10(2)18-13(20)17-9-12-11(3)22-16(7,8)19(12)14(21)23-15(4,5)6/h10-12H,9H2,1-8H3,(H2,17,18,20)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96538264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).