chempirical

Phenylmethyl N-[(3as,4R,6S,6ar)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]carbamate

C16H21NO5CAS 274693-53-7307.35 g/mol

Open in Covalent MOL file
OOOHHNOO
AcetalAlcoholEther

Properties

Molecular formula
C16H21NO5
Molar mass
307.35 g/mol
Exact mass
307.1420 Da
logP
1.77Crippen estimate
Polar surface area
80.5 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
Stereocentres
S, R, S, Rin SMILES atom order

Identifiers

CAS number
274693-53-7
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N=C(O)OCc1ccccc1
InChIKey
VPICQZQITAJOQA-ZOBORPQBSA-N
InChI
InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t11-,12+,13+,14-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Carbamic acid, N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]-, phenylmethyl ester
  • Carbamic acid, [(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]-, phenylmethyl ester
  • Benzyl [(3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate

Work with Phenylmethyl N-[(3as,4R,6S,6ar)-tetrahydro-6-hydroxy-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]carbamate

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

(2S,3R)-3-(N-Benzyloxycarbonyl)amino-1-chloro-4-phenylthiobutan-2-ol159878-02-150 % similar Benzyl N-hydroxycarbamate3426-71-946 % similar Benzyloxycarbonyl-L-alanine1142-20-745 % similar N-(Benzyloxycarbonyl)-dl-alanine4132-86-945 % similar O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine1676-75-145 % similar N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester16597-50-545 % similar Z-Thr-oh19728-63-345 % similar Benzyloxycarbonyl-L-leucine2018-66-845 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook