N-Boc phenylalanyl chloride

C15H20ClNO3CAS 102123-74-0297.78 g/mol

Open in Covalent MOL file
OONHOCl
Alkyl halideKetone

Properties

Molecular formula
C15H20ClNO3
Molar mass
297.78 g/mol
Exact mass
297.1132 Da
Melting point
103 °C
logP
3.13Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
102123-74-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey
JAKDNFBATYIEIE-LBPRGKRZSA-N
InChI
InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Carbamic acid, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, (S)-
  • Carbamic acid, [(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
  • (3S)-(-)-3-tert-Butoxycarbonylamino-1-chloro-4-phenyl-2-butanone
  • (3S)-3-(tert-Butoxycarbonylamino)-1-chloro-4-phenyl-2-butanone
  • (3S)-3-(tert-Butoxycarbonyl)amino-1-chloro-4-phenyl-2-butanone
  • (S)-tert-Butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate
  • tert-Butyl N-((2S)-4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate

Work with N-Boc phenylalanyl chloride

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

Boc-L-phenylalanine13734-34-471 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-971 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-264 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-phenylalanine 2,5-dioxo-1-pyrrolidinyl ester3674-18-861 % similar O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine2130-96-360 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-059 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-758 % similar 1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate162536-40-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride1454-53-1 Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride52763-21-0

Elsewhere

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