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

C21H27NO4 — CID 74223263

IUPACtert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc3ccccc3c2)COC1(C)C
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(23)22-17(14-25-21(22,4)5)13-24-18-11-10-15-8-6-7-9-16(15)12-18/h6-12,17H,13-14H2,1-5H3/t17-/m0/s1
InChIKeyQCOYLCQQNKXCKL-KRWDZBQOSA-N
MW357.45 g/mol
LogP4.59
Rot. Bonds3

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

tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 74223263) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID74223263
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc3ccccc3c2)COC1(C)C
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(23)22-17(14-25-21(22,4)5)13-24-18-11-10-15-8-6-7-9-16(15)12-18/h6-12,17H,13-14H2,1-5H3/t17-/m0/s1
InChIKeyQCOYLCQQNKXCKL-KRWDZBQOSA-N
XLogP4.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate (CID 74223263) is tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2ccc3ccccc3c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is QCOYLCQQNKXCKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,3)26-19(23)22-17(14-25-21(22,4)5)13-24-18-11-10-15-8-6-7-9-16(15)12-18/h6-12,17H,13-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(naphthalen-2-yloxymethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 74223263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).