(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid

C12H14NO4+ — CID 87794953

IUPAC(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-11(14)10-8-13(10,12(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/p+1/t10-,13?/m0/s1
InChIKeyZVDRIYHMHWDEHC-NKUHCKNESA-O
MW236.25 g/mol
LogP1.24
Rot. Bonds3

About (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid

(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid (PubChem CID 87794953) has the molecular formula C12H14NO4+ and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
PubChem CID87794953
Molecular FormulaC12H14NO4+
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[N+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-11(14)10-8-13(10,12(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/p+1/t10-,13?/m0/s1
InChIKeyZVDRIYHMHWDEHC-NKUHCKNESA-O
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
1-benzyl-5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-ium-1-carboxylic acid
CID 87270316
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
CID 88672141
CID 172801156
CID 172801156
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
ethyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
methoxymethylbenzene;methyl acetate
CID 54330728
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid (CID 87794953) is (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid is COC(=O)[C@@H]1C[N+]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid?
The InChIKey is ZVDRIYHMHWDEHC-NKUHCKNESA-O. The full InChI is InChI=1S/C12H13NO4/c1-17-11(14)10-8-13(10,12(15)16)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/p+1/t10-,13?/m0/s1.
What are the key properties of (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid?
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87794953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).