1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid

C14H17N2O5+ — CID 87270316

IUPAC1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid
SMILESCOC(=O)C1CN(C)C(=O)[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-15-8-11(12(17)21-2)16(13(15)18,14(19)20)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/p+1
InChIKeyCKZMQDOUFWLMFS-UHFFFAOYSA-O
MW293.30 g/mol
LogP1.29
Rot. Bonds3

About 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid

1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid (PubChem CID 87270316) has the molecular formula C14H17N2O5+ and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid
PubChem CID87270316
Molecular FormulaC14H17N2O5+
Molecular Weight293.30 g/mol
Exact Mass293.11
IUPAC Name1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid
SMILESCOC(=O)C1CN(C)C(=O)[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-15-8-11(12(17)21-2)16(13(15)18,14(19)20)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/p+1
InChIKeyCKZMQDOUFWLMFS-UHFFFAOYSA-O
XLogP1.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2S,3R,4R)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
CID 101363941
methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
CID 135001336
1-benzyl-4-tert-butyl-3-methyl-2-oxoimidazolidin-1-ium-1,4-dicarboxylic acid
CID 87270244

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid (CID 87270316) is 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid is COC(=O)C1CN(C)C(=O)[N+]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid?
The InChIKey is CKZMQDOUFWLMFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O5/c1-15-8-11(12(17)21-2)16(13(15)18,14(19)20)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/p+1.
What are the key properties of 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid?
1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87270316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).