3-Amino-3-iminopropanoic acid 1-(diphenylmethyl)-3-azetidinyl ester acetate

C₂₁H₂₅N₃O₄CAS 170749-59-4383.45 g/mol

Open in Covalent MOL file

Amidine Carboxylic acid Ester Tertiary amine

Properties

Molecular formula: C₂₁H₂₅N₃O₄
Molar mass: 383.45 g/mol
Exact mass: 383.1845 Da
logP: 2.42Crippen estimate
Polar surface area: 116.7 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

170749-59-4

SMILES

CC(=O)O.C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)CC(=N)N

InChIKey

DCGRISOXIFQLPD-UHFFFAOYSA-N

InChI

InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)

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Names and synonyms

1 names

1-Benzhydrylazetidin-3-YL 3-amino-3-iminopropanoate acetate

Work with 3-Amino-3-iminopropanoic acid 1-(diphenylmethyl)-3-azetidinyl ester acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Mercury(II) acetate1600-27-7Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

1-Benzhydrylazetidine-3-carboxylic acid36476-87-641 % similar 1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine33301-41-639 % similar 1-Benzhydrylazetidin-3-ol18621-17-535 % similar 1-Benzhydrylazetan-3-ol40432-51-735 % similar 1-(Diphenylmethyl)-3-azetidinamine40432-52-835 % similar Azelnidipine123524-52-735 % similar 1-(Diphenylmethyl)azetidin-3-one40320-60-334 % similar 1-(Diphenylmethyl)-3-azetidinemethanamine36476-88-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

α-[3-[3-(2H-Benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]-ω-hydroxypoly(oxy-1,2-ethanediyl)104810-48-2

Elsewhere

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