1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate

C15H15ClN2O6 — CID 10594314

IUPAC1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CCl)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15ClN2O6/c1-23-13(20)11-8-17(12(19)7-16)14(21)18(11)15(22)24-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyVQONLFKMTOBRLU-NSHDSACASA-N
MW354.75 g/mol
LogP1.37
Rot. Bonds4

About 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate (PubChem CID 10594314) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
PubChem CID10594314
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Name1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CCl)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15ClN2O6/c1-23-13(20)11-8-17(12(19)7-16)14(21)18(11)15(22)24-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyVQONLFKMTOBRLU-NSHDSACASA-N
XLogP1.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 20748905
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
CID 56924297
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate (CID 10594314) is 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)CCl)C(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate?
The InChIKey is VQONLFKMTOBRLU-NSHDSACASA-N. The full InChI is InChI=1S/C15H15ClN2O6/c1-23-13(20)11-8-17(12(19)7-16)14(21)18(11)15(22)24-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate has a molecular weight of 354.75 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate is sourced from PubChem (CID 10594314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).