tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C₁₄H₁₉NO₂CAS 77497-74-6233.31 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₁₄H₁₉NO₂
Molar mass: 233.31 g/mol
Exact mass: 233.1416 Da
logP: 2.04Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 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

77497-74-6

SMILES

CC(C)(C)OC(=O)[C@@H]1CC2=CC=CC=C2CN1

InChIKey

KRSUDBIZXKOKGA-LBPRGKRZSA-N

InChI

InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3/t12-/m0/s1

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Names and synonyms

1 names

(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid T-butyl ester

Work with tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

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

Similar compounds

Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-368 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-563 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-152 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-852 % similar (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide149182-72-949 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-849 % similar (S)-Phenylalanine tert-butyl ester hydrochloride15100-75-148 % similar

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

Same formula

Methyl 1-benzylpiperidine-4-carboxylate10315-06-7 4-(2-(Piperidin-1-yl)ethoxy)benzaldehyde26815-04-3 Ethyl 1-benzylpyrrolidine-3-carboxylate5747-92-2

Elsewhere

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