1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate

C18H21NO7 — CID 101184066

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21NO7/c1-18(2,3)26-17(23)19-12(16(22)24-4)10-13(14(19)20)25-15(21)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyPTCQQCQTMFSTGT-STQMWFEESA-N
MW363.37 g/mol
LogP1.92
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 101184066) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID101184066
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21NO7/c1-18(2,3)26-17(23)19-12(16(22)24-4)10-13(14(19)20)25-15(21)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyPTCQQCQTMFSTGT-STQMWFEESA-N
XLogP1.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 2385812
1-Tert-butyl 2-(2-oxo-2-phenylethyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 2884122
Benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 652362
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
1-[(Benzoyloxy)acetyl]-L-proline
CID 14033079

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate (CID 101184066) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is PTCQQCQTMFSTGT-STQMWFEESA-N. The full InChI is InChI=1S/C18H21NO7/c1-18(2,3)26-17(23)19-12(16(22)24-4)10-13(14(19)20)25-15(21)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101184066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).