Fmoc-Valinol

C20H23NO3CAS 160885-98-3325.41 g/mol

Open in Covalent MOL file
HONHOO
AlcoholCarbamate

Properties

Molecular formula
C20H23NO3
Molar mass
325.41 g/mol
Exact mass
325.1678 Da
Melting point
107–108 °C
logP
3.54Crippen estimate
Polar surface area
58.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
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
160885-98-3
SMILES
CC(C)[C@@H](CO)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChIKey
MYMGENAMKAPEMT-LJQANCHMSA-N
InChI
InChI=1S/C20H23NO3/c1-13(2)19(11-22)21-20(23)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.65 (dd, J = 7.7, 1.6 Hz, 2H), 7.43 (m, J = 7.7, 1.6 Hz, 2H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 7.38 (m, J = 7.7, 1.6 Hz, 2H), 4.80 (br d, J = 5.0 Hz, 1H), 4.78 (d, J = 7.0 Hz, 2H), 4.41 (qd, J = 7.0, 5.0 Hz, 1H), 3.90 (d, J = 7.0 Hz, 2H), 3.31 (t, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.83 (m, J = 7.0 Hz, 1H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.3, 147.4, 139.4, 127.4, 127.3, 126.9, 126.4, 79.4, 69.0, 59.9, 43.9, 30.0, 17.2.
[M + H]+
[M + H]+ Calcd for C20H24NO3 326.1751
[M + Na]+
[M + Na]+ Calcd for C20H23NNaO3 348.1570
[M − H]−
[M − H]− Calcd for C20H22NO3 324.1605
Elemental analysis
Anal. Calcd for C20H23NO3: C, 73.82; H, 7.12; N, 4.30.

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Names and synonyms

4 names
  • 9H-Fluoren-9-ylmethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate
  • Carbamic acid, N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester
  • Carbamic acid, [1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester, (S)-
  • Carbamic acid, [(1S)-1-(hydroxymethyl)-2-methylpropyl]-, 9H-fluoren-9-ylmethyl ester

Work with Fmoc-Valinol

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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