1-benzyl-3-formylimidazolidine-2-carboxylic acid

C12H14N2O3 — CID 175398932

IUPAC1-benzyl-3-formylimidazolidine-2-carboxylic acid
SMILESO=CN1CCN(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C12H14N2O3/c15-9-14-7-6-13(11(14)12(16)17)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,17)
InChIKeyDUAKTCWKTINGOE-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.37
Rot. Bonds4

About 1-benzyl-3-formylimidazolidine-2-carboxylic acid

1-benzyl-3-formylimidazolidine-2-carboxylic acid (PubChem CID 175398932) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-benzyl-3-formylimidazolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-formylimidazolidine-2-carboxylic acid
PubChem CID175398932
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name1-benzyl-3-formylimidazolidine-2-carboxylic acid
SMILESO=CN1CCN(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C12H14N2O3/c15-9-14-7-6-13(11(14)12(16)17)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,17)
InChIKeyDUAKTCWKTINGOE-UHFFFAOYSA-N
XLogP0.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
2-[(2R)-1-benzyl-4-phenylpiperazin-2-yl]acetic acid
CID 164560835
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide
CID 162379363
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 88738060
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-formylimidazolidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-formylimidazolidine-2-carboxylic acid (CID 175398932) is 1-benzyl-3-formylimidazolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-formylimidazolidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-formylimidazolidine-2-carboxylic acid is O=CN1CCN(Cc2ccccc2)C1C(=O)O.
What is the InChIKey of 1-benzyl-3-formylimidazolidine-2-carboxylic acid?
The InChIKey is DUAKTCWKTINGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-9-14-7-6-13(11(14)12(16)17)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,17).
What are the key properties of 1-benzyl-3-formylimidazolidine-2-carboxylic acid?
1-benzyl-3-formylimidazolidine-2-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-formylimidazolidine-2-carboxylic acid is sourced from PubChem (CID 175398932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).