N-Alpha-(t-Butyloxycarbonyl)-1,2,3,4-tetrahydronorharman-L-3-carboxylic acid

C₁₇H₂₀N₂O₄CAS 66863-43-2316.36 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₇H₂₀N₂O₄
Molar mass: 316.36 g/mol
Exact mass: 316.1423 Da
logP: 2.91Crippen estimate
Polar surface area: 82.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

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

66863-43-2

SMILES

CC(C)(C)OC(=O)N1CC2=C(C[C@H]1C(=O)O)C3=CC=CC=C3N2

InChIKey

FHEPEWKHTOVVAT-AWEZNQCLSA-N

InChI

InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m0/s1

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Names and synonyms

1 names

Boc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid

Work with N-Alpha-(t-Butyloxycarbonyl)-1,2,3,4-tetrahydronorharman-L-3-carboxylic acid

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.

Boc-D-1,2,3,4-tetrahydronorharman-3-carboxylic acid123910-26-9Enantiomer

Similar compounds

Fmoc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid204322-23-665 % similar Fmoc-D-1,2,3,4-tetrahydronorharman-3-carboxylic acid268731-07-365 % similar Boc-D-tic-oh115962-35-163 % similar Boc-tic-oh78879-20-663 % similar Boc-N-methyl-L-phenylalanine37553-65-450 % similar N-Boc-N-methyl-D-phenylalanine85466-66-650 % similar Boc-L-proline15761-39-447 % similar (2R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid37784-17-147 % similar

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

Elsewhere

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