methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate

C12H16N2O3 — CID 126455372

IUPACmethyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](c2ccncc2)N(C)O1
InChIInChI=1S/C12H16N2O3/c1-12(11(15)16-3)8-10(14(2)17-12)9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyMKLAJQOYHIUNMU-JQWIXIFHSA-N
MW236.27 g/mol
LogP1.32
Rot. Bonds2

About methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate

methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate (PubChem CID 126455372) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate
PubChem CID126455372
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](c2ccncc2)N(C)O1
InChIInChI=1S/C12H16N2O3/c1-12(11(15)16-3)8-10(14(2)17-12)9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyMKLAJQOYHIUNMU-JQWIXIFHSA-N
XLogP1.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate (CID 126455372) is methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@]1(C)C[C@@H](c2ccncc2)N(C)O1.
What is the InChIKey of methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate?
The InChIKey is MKLAJQOYHIUNMU-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(11(15)16-3)8-10(14(2)17-12)9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate?
methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-2,5-dimethyl-3-pyridin-4-yl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 126455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).