2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

C19H27NO5 — CID 126653811

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC[C@]1(O)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO5/c1-5-19(23)11-15(20(13-19)17(22)25-18(2,3)4)16(21)24-12-14-9-7-6-8-10-14/h6-10,15,23H,5,11-13H2,1-4H3/t15-,19-/m0/s1
InChIKeyIVQAAHYKXDDHSP-KXBFYZLASA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 126653811) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID126653811
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC[C@]1(O)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO5/c1-5-19(23)11-15(20(13-19)17(22)25-18(2,3)4)16(21)24-12-14-9-7-6-8-10-14/h6-10,15,23H,5,11-13H2,1-4H3/t15-,19-/m0/s1
InChIKeyIVQAAHYKXDDHSP-KXBFYZLASA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 160534876
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 126653811) is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate is CC[C@]1(O)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IVQAAHYKXDDHSP-KXBFYZLASA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-19(23)11-15(20(13-19)17(22)25-18(2,3)4)16(21)24-12-14-9-7-6-8-10-14/h6-10,15,23H,5,11-13H2,1-4H3/t15-,19-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126653811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).