S-3-Cbz-amino pyrrolidine-hcl

C12H17ClN2O2CAS 1217631-74-7256.73 g/mol

Open in Covalent MOL file
HNNHOOHCl
CarbamateSecondary amine

Properties

Molecular formula
C12H17ClN2O2
Molar mass
256.73 g/mol
Exact mass
256.0979 Da
logP
1.70Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
1217631-74-7
SMILES
C1CNC[C@H]1NC(=O)OCC2=CC=CC=C2.Cl
InChIKey
NTYLNBDQPCIAMI-MERQFXBCSA-N
InChI
InChI=1S/C12H16N2O2.ClH/c15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10;/h1-5,11,13H,6-9H2,(H,14,15);1H/t11-;/m0./s1

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Names and synonyms

1 names
  • (S)-Benzyl pyrrolidin-3-ylcarbamate hydrochloride

Work with S-3-Cbz-amino pyrrolidine-hcl

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.

(S)-3-N-Cbz-aminopyrrolidine176970-12-0Free base (R)-3-N-Cbz-aminopyrrolidine879275-77-1Free base, enantiomer

Similar compounds

3-Cbz-aminopiperidine hcl31648-54-178 % similar 3-(Cbz-amino)-azetidine914348-04-272 % similar 4-N-Cbz-cyclohexanone16801-63-159 % similar Benzyl 3-oxocyclobutylcarbamate130369-36-758 % similar 1-N-Cbz-trans-1,4-cyclohexyldiamine149423-77-858 % similar N-Cbz-4-hydroxycyclohexane16801-62-058 % similar (R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate118399-28-354 % similar Benzyl N-(2-aminoethyl)carbamate hydrochloride18807-71-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, hydrochloride (1:1), (αS)-2544-13-0 (S)-1-Cbz-3-aminopyrrolidine hydrochloride550378-39-7 (R)-1-Cbz-3-aminopyrrolidine hydrochloride870621-17-3

Elsewhere

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