tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate

C23H29NO4 — CID 57120841

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Oc3ccccc3)cc2)COC1(C)C
InChIInChI=1S/C23H29NO4/c1-22(2,3)28-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)27-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeyLTRDNAPTLWDFQY-SFHVURJKSA-N
MW383.49 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 57120841) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID57120841
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Oc3ccccc3)cc2)COC1(C)C
InChIInChI=1S/C23H29NO4/c1-22(2,3)28-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)27-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeyLTRDNAPTLWDFQY-SFHVURJKSA-N
XLogP5.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.39
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-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 57120841) is tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Oc3ccccc3)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LTRDNAPTLWDFQY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29NO4/c1-22(2,3)28-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)27-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.39, 4 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-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57120841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).