tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate

C16H24N2O4 — CID 74223265

IUPACtert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2cccnc2)COC1(C)C
InChIInChI=1S/C16H24N2O4/c1-15(2,3)22-14(19)18-12(11-21-16(18,4)5)10-20-13-7-6-8-17-9-13/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyQCSUVGFCHOFREF-LBPRGKRZSA-N
MW308.38 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 74223265) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID74223265
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2cccnc2)COC1(C)C
InChIInChI=1S/C16H24N2O4/c1-15(2,3)22-14(19)18-12(11-21-16(18,4)5)10-20-13-7-6-8-17-9-13/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyQCSUVGFCHOFREF-LBPRGKRZSA-N
XLogP2.83
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate (CID 74223265) is tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2cccnc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is QCSUVGFCHOFREF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-15(2,3)22-14(19)18-12(11-21-16(18,4)5)10-20-13-7-6-8-17-9-13/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(pyridin-3-yloxymethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 74223265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).