1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate

C18H29NO7 — CID 134866231

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H]([C@@H](C)CC=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H29NO7/c1-11(7-8-20)13-10-19(17(23)26-18(2,3)4)15(16(22)25-6)12(13)9-14(21)24-5/h8,11-13,15H,7,9-10H2,1-6H3/t11-,12-,13+,15-/m0/s1
InChIKeyWKAPSWJYKTZHPX-XPCVCDNBSA-N
MW371.43 g/mol
LogP1.80
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 134866231) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID134866231
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@H]1[C@@H]([C@@H](C)CC=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C18H29NO7/c1-11(7-8-20)13-10-19(17(23)26-18(2,3)4)15(16(22)25-6)12(13)9-14(21)24-5/h8,11-13,15H,7,9-10H2,1-6H3/t11-,12-,13+,15-/m0/s1
InChIKeyWKAPSWJYKTZHPX-XPCVCDNBSA-N
XLogP1.80
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate (CID 134866231) is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@H]1[C@@H]([C@@H](C)CC=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is WKAPSWJYKTZHPX-XPCVCDNBSA-N. The full InChI is InChI=1S/C18H29NO7/c1-11(7-8-20)13-10-19(17(23)26-18(2,3)4)15(16(22)25-6)12(13)9-14(21)24-5/h8,11-13,15H,7,9-10H2,1-6H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 1.80, 6 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,3S,4R)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-4-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134866231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).