methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C12H20N2O6 — CID 175539522

IUPACmethyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1COC(=O)[C@@H]1COCC(=O)NC(C)(C)C
InChIInChI=1S/C12H20N2O6/c1-12(2,3)13-9(15)6-19-5-8-10(16)20-7-14(8)11(17)18-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyKBSBEXGRWPNJEG-QMMMGPOBSA-N
MW288.30 g/mol
LogP-0.13
Rot. Bonds4

About methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 175539522) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID175539522
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Namemethyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1COC(=O)[C@@H]1COCC(=O)NC(C)(C)C
InChIInChI=1S/C12H20N2O6/c1-12(2,3)13-9(15)6-19-5-8-10(16)20-7-14(8)11(17)18-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyKBSBEXGRWPNJEG-QMMMGPOBSA-N
XLogP-0.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 175539522) is methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is COC(=O)N1COC(=O)[C@@H]1COCC(=O)NC(C)(C)C.
What is the InChIKey of methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is KBSBEXGRWPNJEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-12(2,3)13-9(15)6-19-5-8-10(16)20-7-14(8)11(17)18-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1.
What are the key properties of methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 288.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[2-(tert-butylamino)-2-oxoethoxy]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).