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

C18H20ClNO6 — CID 11749365

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(=O)c2ccc(Cl)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO6/c1-18(2,3)26-17(24)20-13(16(23)25-4)9-12(15(20)22)14(21)10-5-7-11(19)8-6-10/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1
InChIKeyRPZKLHXDLGDAIC-ABLWVSNPSA-N
MW381.81 g/mol
LogP2.85
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11749365) has the molecular formula C18H20ClNO6 and a molecular weight of 381.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11749365
Molecular FormulaC18H20ClNO6
Molecular Weight381.81 g/mol
Exact Mass381.10
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(=O)c2ccc(Cl)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO6/c1-18(2,3)26-17(24)20-13(16(23)25-4)9-12(15(20)22)14(21)10-5-7-11(19)8-6-10/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1
InChIKeyRPZKLHXDLGDAIC-ABLWVSNPSA-N
XLogP2.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate
CID 143563421
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
CID 58240596
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 170014555

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11749365) is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C(=O)c2ccc(Cl)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is RPZKLHXDLGDAIC-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H20ClNO6/c1-18(2,3)26-17(24)20-13(16(23)25-4)9-12(15(20)22)14(21)10-5-7-11(19)8-6-10/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 381.81 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11749365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).