chempirical

(3Ar,4R,6S,6as)-4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6A-tetrahydro-3ah-cyclopenta[D]isoxazole-6-carboxylic acid

C21H39N3O5CAS 316173-28-1413.56 g/mol

Open in Covalent MOL file
NOOO−NHOONH3+
CarbamateCarboxylic acidOximePrimary amine

Properties

Molecular formula
C21H39N3O5
Molar mass
413.56 g/mol
Exact mass
413.2890 Da
logP
1.48Crippen estimate
Polar surface area
127.7 Ų
H-bond donors / acceptors
2 / 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
316173-28-1
SMILES
CCC(CC)C1=NO[C@H]2[C@@H]1[C@@H](C[C@@H]2C(=O)[O-])NC(=O)OC(C)(C)C.CC(C)(C)[NH3+]
InChIKey
PUOWFIJSAAYTAC-KMYXAJETSA-N
InChI
InChI=1S/C17H28N2O5.C4H11N/c1-6-9(7-2)13-12-11(18-16(22)23-17(3,4)5)8-10(15(20)21)14(12)24-19-13;1-4(2,3)5/h9-12,14H,6-8H2,1-5H3,(H,18,22)(H,20,21);5H2,1-3H3/t10-,11+,12+,14+;/m0./s1

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

Work with (3Ar,4R,6S,6as)-4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6A-tetrahydro-3ah-cyclopenta[D]isoxazole-6-carboxylic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

tert-Butylamine75-64-9Free base Perindopril erbumine107133-36-8Salt

Similar compounds

(1S-4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic acid methyl ester229613-93-868 % similar N-Boc-(2S,3S)-(-)-2-amino-3-methyl-1-pentanol106946-74-137 % similar tert-Butyl ((1R,2S)-2-fluorocyclopropyl)carbamate127199-16-036 % similar (3R,4S)-3-(((tert-Butoxy)carbonyl)amino)-4-methylhexanoic acid218608-82-336 % similar (1S,3R,4R)-3-(Boc-amino)-4-hydroxy-cyclohexanecarboxylic acid ethyl ester365997-33-735 % similar Boc-D-abu-oh45121-22-034 % similar 3-N-Boc-amino-azetidine91188-13-533 % similar Boc-D-valinol106391-87-133 % similar

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

Elsewhere

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