(1S-4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic acid methyl ester

C18H30N2O5CAS 229613-93-8354.45 g/mol

Open in Covalent MOL file
NOOOHNOO
CarbamateEsterOxime

Properties

Molecular formula
C18H30N2O5
Molar mass
354.45 g/mol
Exact mass
354.2155 Da
logP
2.88Crippen estimate
Polar surface area
86.2 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5
Stereocentres
S, R, R, 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
229613-93-8
SMILES
CCC(CC)C1=NO[C@H]2[C@@H]1[C@@H](C[C@@H]2C(=O)OC)NC(=O)OC(C)(C)C
InChIKey
WYUYCGDXMIJIAZ-KYEXWDHISA-N
InChI
InChI=1S/C18H30N2O5/c1-7-10(8-2)14-13-12(19-17(22)24-18(3,4)5)9-11(16(21)23-6)15(13)25-20-14/h10-13,15H,7-9H2,1-6H3,(H,19,22)/t11-,12+,13+,15+/m0/s1

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Names and synonyms

1 names
  • (3aR,4R,6S,6aS)-Methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylate

Work with (1S-4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic acid methyl ester

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

(3Ar,4R,6S,6as)-4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6A-tetrahydro-3ah-cyclopenta[D]isoxazole-6-carboxylic acid316173-28-168 % similar Methyl cis-3-(boc-amino)C...142733-63-948 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-945 % similar Boc-leu-ome63096-02-644 % similar Boc-L-alanine methyl ester28875-17-443 % similar Boc-D-alanine methyl ester91103-47-843 % similar Boc-3-iodo-D-alanine methyl ester170848-34-742 % similar Boc-L-serine methyl ester2766-43-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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