chempirical

(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. Search the SDS library

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. All similar compounds

Elsewhere

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