2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate

C11H19NO5 — CID 58017546

IUPAC2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCON1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-5-15-9(13)8-6-7-16-12(8)10(14)17-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKRFHJMCGHAXVRH-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.49
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate (PubChem CID 58017546) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate
PubChem CID58017546
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCON1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-5-15-9(13)8-6-7-16-12(8)10(14)17-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKRFHJMCGHAXVRH-QMMMGPOBSA-N
XLogP1.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-(tert-Butoxycarbonyl)isoxazolidine-3-carboxylic Acid
CID 67558381
2-[(Tert-butoxy)carbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 77313305
ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 102512536
Di(ethoxycarbonyl)isoxazolidin
CID 129804028
Di(methoxycarbonyl)isoxazolidin
CID 129804132
tert-butyl (4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 134890169
tert-butyl (4S)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 10923729
tert-butyl N-methyl-N-(2-oxooxolan-3-yl)carbamate
CID 12184699
(3S)-3-ethoxycarbonyl-1,2-oxazolidine-2-carboxylic acid
CID 57480020
tert-butyl 2-[(4S)-3-methyl-2,5-dioxo-1,3-oxazolidin-4-yl]acetate
CID 59154467
Tert-butyl 4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 67191128
tert-butyl (4R)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-oxazolidine-3-carboxylate
CID 71187655

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate (CID 58017546) is 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate is CCOC(=O)[C@@H]1CCON1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate?
The InChIKey is KRFHJMCGHAXVRH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-15-9(13)8-6-7-16-12(8)10(14)17-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate has a molecular weight of 245.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S)-1,2-oxazolidine-2,3-dicarboxylate is sourced from PubChem (CID 58017546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).