methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C21H31NO4 — CID 10570588

IUPACmethyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31NO4/c1-20(2,3)14-10-13(11-15(18(14)24)21(4,5)6)12-22-16(19(25)26-7)8-9-17(22)23/h10-11,16,24H,8-9,12H2,1-7H3
InChIKeyWYBOVBNPFPWDLS-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.65
Rot. Bonds3

About methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10570588) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10570588
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31NO4/c1-20(2,3)14-10-13(11-15(18(14)24)21(4,5)6)12-22-16(19(25)26-7)8-9-17(22)23/h10-11,16,24H,8-9,12H2,1-7H3
InChIKeyWYBOVBNPFPWDLS-UHFFFAOYSA-N
XLogP3.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102351523
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
methyl (2S)-1-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxylate
CID 135042132
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 10570588) is methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is WYBOVBNPFPWDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)14-10-13(11-15(18(14)24)21(4,5)6)12-22-16(19(25)26-7)8-9-17(22)23/h10-11,16,24H,8-9,12H2,1-7H3.
What are the key properties of methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10570588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).