tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate

C20H29NO4 — CID 162404898

IUPACtert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C20H29NO4/c1-19(2,3)13-9-10-16(22)14(12-13)17(23)15-8-7-11-21(15)18(24)25-20(4,5)6/h9-10,12,15,22H,7-8,11H2,1-6H3/t15-/m0/s1
InChIKeyLLZQFZNBUGJOTE-HNNXBMFYSA-N
MW347.46 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate (PubChem CID 162404898) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate
PubChem CID162404898
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)c1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C20H29NO4/c1-19(2,3)13-9-10-16(22)14(12-13)17(23)15-8-7-11-21(15)18(24)25-20(4,5)6/h9-10,12,15,22H,7-8,11H2,1-6H3/t15-/m0/s1
InChIKeyLLZQFZNBUGJOTE-HNNXBMFYSA-N
XLogP4.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate (CID 162404898) is tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)c1cc(C(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is LLZQFZNBUGJOTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)13-9-10-16(22)14(12-13)17(23)15-8-7-11-21(15)18(24)25-20(4,5)6/h9-10,12,15,22H,7-8,11H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-tert-butyl-2-hydroxybenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162404898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).