methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate

C19H29NO4 — CID 1423328

IUPACmethyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NO1
InChIInChI=1S/C19H29NO4/c1-18(2,3)12-8-11(9-13(16(12)21)19(4,5)6)14-10-15(24-20-14)17(22)23-7/h8-9,14-15,20-21H,10H2,1-7H3/t14-,15+/m1/s1
InChIKeyYPNBLRIQECOHPN-CABCVRRESA-N
MW335.44 g/mol
LogP3.49
Rot. Bonds2

About methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate

methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate (PubChem CID 1423328) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate
PubChem CID1423328
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NO1
InChIInChI=1S/C19H29NO4/c1-18(2,3)12-8-11(9-13(16(12)21)19(4,5)6)14-10-15(24-20-14)17(22)23-7/h8-9,14-15,20-21H,10H2,1-7H3/t14-,15+/m1/s1
InChIKeyYPNBLRIQECOHPN-CABCVRRESA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylic acid
CID 23237991
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611
methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
CID 177440750
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40608011
2,6-ditert-butyl-4-methoxyphenol
CID 10269
4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid
CID 87899195
N,N,N',N'-tetrakis(3,5-ditert-butyl-4-hydroxyphenyl)oxamide
CID 71325318
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
CID 15535451

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate (CID 1423328) is methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@H]1C[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NO1.
What is the InChIKey of methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate?
The InChIKey is YPNBLRIQECOHPN-CABCVRRESA-N. The full InChI is InChI=1S/C19H29NO4/c1-18(2,3)12-8-11(9-13(16(12)21)19(4,5)6)14-10-15(24-20-14)17(22)23-7/h8-9,14-15,20-21H,10H2,1-7H3/t14-,15+/m1/s1.
What are the key properties of methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate?
methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 1423328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).