2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate

C18H25NO4 — CID 91107926

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-12-8-11-18(19,4)15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1
InChIKeyDWUYMCXGIGBIGU-SFHVURJKSA-N
MW319.40 g/mol
LogP3.52
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 91107926) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID91107926
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-12-8-11-18(19,4)15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1
InChIKeyDWUYMCXGIGBIGU-SFHVURJKSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (CID 91107926) is 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DWUYMCXGIGBIGU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-12-8-11-18(19,4)15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91107926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).