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

C18H25NO5 — CID 87655300

IUPACtert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2cccc(C=O)c2)COC1(C)C
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-23-18(19,4)5)11-22-15-8-6-7-13(9-15)10-20/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeyHMEKNYSWSLIFDF-AWEZNQCLSA-N
MW335.40 g/mol
LogP3.25
Rot. Bonds4

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

tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 87655300) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID87655300
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2cccc(C=O)c2)COC1(C)C
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-23-18(19,4)5)11-22-15-8-6-7-13(9-15)10-20/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeyHMEKNYSWSLIFDF-AWEZNQCLSA-N
XLogP3.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 74223463
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 87655300) is tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2cccc(C=O)c2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HMEKNYSWSLIFDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-14(12-23-18(19,4)5)11-22-15-8-6-7-13(9-15)10-20/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 87655300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).