benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate

C12H15N2O3+ — CID 88750413

IUPACbenzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
SMILESNCC(=O)[N+]1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C12H15N2O3/c13-8-11(15)14(6-7-14)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9,13H2/q+1
InChIKeyKMDMNCAFACXZOV-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.64
Rot. Bonds3

About benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate

benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate (PubChem CID 88750413) has the molecular formula C12H15N2O3+ and a molecular weight of 235.26 g/mol. Its IUPAC name is benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
PubChem CID88750413
Molecular FormulaC12H15N2O3+
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Namebenzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
SMILESNCC(=O)[N+]1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C12H15N2O3/c13-8-11(15)14(6-7-14)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9,13H2/q+1
InChIKeyKMDMNCAFACXZOV-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-aminoacetate
CID 122130027
benzyl 2-aminoacetate;hydrochloride
CID 11701227
CID 174906307
CID 174906307
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
benzyl propanoate;hydrochloride
CID 140986165
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate?
The IUPAC name of benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate (CID 88750413) is benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate.
What is the SMILES notation for benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate?
The canonical SMILES for benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate is NCC(=O)[N+]1(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate?
The InChIKey is KMDMNCAFACXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O3/c13-8-11(15)14(6-7-14)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9,13H2/q+1.
What are the key properties of benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate?
benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate is sourced from PubChem (CID 88750413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).