2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol

C20H33NO2 — CID 40501486

IUPAC2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCC[C@H]2CO)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H33NO2/c1-19(2,3)15-10-14(12-21-9-7-8-16(21)13-22)18(23)17(11-15)20(4,5)6/h10-11,16,22-23H,7-9,12-13H2,1-6H3/t16-/m0/s1
InChIKeyLKYZMAVPNFAOTJ-INIZCTEOSA-N
MW319.49 g/mol
LogP3.94
Rot. Bonds3

About 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol

2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 40501486) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID40501486
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCC[C@H]2CO)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H33NO2/c1-19(2,3)15-10-14(12-21-9-7-8-16(21)13-22)18(23)17(11-15)20(4,5)6/h10-11,16,22-23H,7-9,12-13H2,1-6H3/t16-/m0/s1
InChIKeyLKYZMAVPNFAOTJ-INIZCTEOSA-N
XLogP3.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
CID 130231633
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
CID 136672856
2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol
CID 88546796
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196
2,4-ditert-butyl-6-[[1-[(3,5-dibromophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
CID 136927889
2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol
CID 132565562
[(2R)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 103881875
[(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62734794
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol (CID 40501486) is 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol is CC(C)(C)c1cc(CN2CCC[C@H]2CO)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is LKYZMAVPNFAOTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H33NO2/c1-19(2,3)15-10-14(12-21-9-7-8-16(21)13-22)18(23)17(11-15)20(4,5)6/h10-11,16,22-23H,7-9,12-13H2,1-6H3/t16-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol?
2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 319.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 40501486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).