chempirical

2-Cyclopentene-1-methanol, 4-amino-, (1S,4R)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)

C10H17NO7CAS 229177-52-0263.25 g/mol

Open in Covalent MOL file
H2NOHOHOOHOHOOH
AlcoholAlkeneCarboxylic acidPrimary amine

Properties

Molecular formula
C10H17NO7
Molar mass
263.25 g/mol
Exact mass
263.1005 Da
logP
-2.24Crippen estimate
Polar surface area
161.3 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
4
Stereocentres
R, S, S, Sin SMILES atom order

Identifiers

CAS number
229177-52-0
SMILES
N[C@H]1C=C[C@@H](CO)C1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIKey
LTSTZOJHLZNDFG-ZGMNSGLWSA-N
InChI
InChI=1S/C6H11NO.C4H6O6/c7-6-2-1-5(3-6)4-8;5-1(3(7)8)2(6)4(9)10/h1-2,5-6,8H,3-4,7H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6+;1-,2-/m10/s1

Weigh it out

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

Work with 2-Cyclopentene-1-methanol, 4-amino-, (1S,4R)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)

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

(1S,4R)-4-Amino-2-cyclopentene-1-methanol136522-35-563 % similar 2-Cyclopentene-1-methanol, 4-amino-, hydrochloride (1:1), (1S,4R)-168960-19-857 % similar (1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid134003-04-651 % similar Dl-tartaric acid133-37-944 % similar D-Tartaric acid147-71-744 % similar 2,3-Dihydroxybutanedioic acid526-83-044 % similar Tartaric acid87-69-444 % similar (R,R)-1,2-Diammoniumcyclohexane mono-(+)-tartrate39961-95-044 % similar

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

Elsewhere

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