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

C17H23NO4 — CID 7019799

IUPAC1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOULMZZGGALAOLR-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.13
Rot. Bonds3

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

1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7019799) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7019799
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOULMZZGGALAOLR-AWEZNQCLSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 7019799) is 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is OULMZZGGALAOLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7019799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).