methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate

C9H17NO3 — CID 11095331

IUPACmethyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1
InChIInChI=1S/C9H17NO3/c1-9(2,3)8-10-6(5-13-8)7(11)12-4/h6,8,10H,5H2,1-4H3/t6-,8+/m0/s1
InChIKeyFCOMFAAEZRWCKY-POYBYMJQSA-N
MW187.24 g/mol
LogP0.52
Rot. Bonds1

About methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate

methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate (PubChem CID 11095331) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate
PubChem CID11095331
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1
InChIInChI=1S/C9H17NO3/c1-9(2,3)8-10-6(5-13-8)7(11)12-4/h6,8,10H,5H2,1-4H3/t6-,8+/m0/s1
InChIKeyFCOMFAAEZRWCKY-POYBYMJQSA-N
XLogP0.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate (CID 11095331) is methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1.
What is the InChIKey of methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is FCOMFAAEZRWCKY-POYBYMJQSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)8-10-6(5-13-8)7(11)12-4/h6,8,10H,5H2,1-4H3/t6-,8+/m0/s1.
What are the key properties of methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate?
methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-tert-butyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 11095331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).